bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine

C68H100N54 — CID 157114857

IUPACbis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1n[nH]c(Nc2ccc[nH]2)n1.CN(C)c1n[nH]c(Nc2ccc[nH]2)n1.CN(C)c1nnc(Nc2ccc[nH]2)n1C.CN(c1ccc[nH]1)c1nnc(N)n1C.CN(c1n[nH]c(N)n1)c1ccc[nH]1.CNc1n[nH]c(Nc2ccc[nH]2)n1.CNc1nc(N(C)c2ccc[nH]2)n[nH]1.Cn1c(N)nnc1Nc1ccc[nH]1.Nc1nc(Nc2ccc[nH]2)n[nH]1
InChIInChI=1S/C9H14N6.4C8H12N6.3C7H10N6.C6H8N6/c1-14(2)9-13-12-8(15(9)3)11-7-5-4-6-10-7;1-13(6-4-3-5-10-6)8-12-11-7(9)14(8)2;2*1-14(2)8-11-7(12-13-8)10-6-4-3-5-9-6;1-9-7-11-8(13-12-7)14(2)6-4-3-5-10-6;1-13(5-3-2-4-9-5)7-10-6(8)11-12-7;1-13-6(8)11-12-7(13)10-5-3-2-4-9-5;1-8-6-11-7(13-12-6)10-5-3-2-4-9-5;7-5-10-6(12-11-5)9-4-2-1-3-8-4/h4-6,10H,1-3H3,(H,11,12);3-5,10H,1-2H3,(H2,9,11);2*3-5,9H,1-2H3,(H2,10,11,12,13);3-5,10H,1-2H3,(H2,9,11,12,13);2-4,9H,1H3,(H3,8,10,11,12);2-4,9H,1H3,(H2,8,11)(H,10,12);2-4,9H,1H3,(H3,8,10,11,12,13);1-3,8H,(H4,7,9,10,11,12)
InChIKeyAHGUOWCEZBPPSR-UHFFFAOYSA-N
MW1673.93 g/mol
LogP6.60
Rot. Bonds23

About bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine

bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 157114857) has the molecular formula C68H100N54 and a molecular weight of 1673.93 g/mol. Its IUPAC name is bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Namebis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine
PubChem CID157114857
Molecular FormulaC68H100N54
Molecular Weight1673.93 g/mol
Exact Mass1672.95
IUPAC Namebis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1n[nH]c(Nc2ccc[nH]2)n1.CN(C)c1n[nH]c(Nc2ccc[nH]2)n1.CN(C)c1nnc(Nc2ccc[nH]2)n1C.CN(c1ccc[nH]1)c1nnc(N)n1C.CN(c1n[nH]c(N)n1)c1ccc[nH]1.CNc1n[nH]c(Nc2ccc[nH]2)n1.CNc1nc(N(C)c2ccc[nH]2)n[nH]1.Cn1c(N)nnc1Nc1ccc[nH]1.Nc1nc(Nc2ccc[nH]2)n[nH]1
InChIInChI=1S/C9H14N6.4C8H12N6.3C7H10N6.C6H8N6/c1-14(2)9-13-12-8(15(9)3)11-7-5-4-6-10-7;1-13(6-4-3-5-10-6)8-12-11-7(9)14(8)2;2*1-14(2)8-11-7(12-13-8)10-6-4-3-5-9-6;1-9-7-11-8(13-12-7)14(2)6-4-3-5-10-6;1-13(5-3-2-4-9-5)7-10-6(8)11-12-7;1-13-6(8)11-12-7(13)10-5-3-2-4-9-5;1-8-6-11-7(13-12-6)10-5-3-2-4-9-5;7-5-10-6(12-11-5)9-4-2-1-3-8-4/h4-6,10H,1-3H3,(H,11,12);3-5,10H,1-2H3,(H2,9,11);2*3-5,9H,1-2H3,(H2,10,11,12,13);3-5,10H,1-2H3,(H2,9,11,12,13);2-4,9H,1H3,(H3,8,10,11,12);2-4,9H,1H3,(H2,8,11)(H,10,12);2-4,9H,1H3,(H3,8,10,11,12,13);1-3,8H,(H4,7,9,10,11,12)
InChIKeyAHGUOWCEZBPPSR-UHFFFAOYSA-N
XLogP6.60
TPSA703.42 Ų
H-Bond Donors27
H-Bond Acceptors39
Rotatable Bonds23
Heavy Atoms122
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001673.93
LogP ≤ 56.60
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1039

Analyze bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine (CID 157114857) is bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine is CN(C)c1n[nH]c(Nc2ccc[nH]2)n1.CN(C)c1n[nH]c(Nc2ccc[nH]2)n1.CN(C)c1nnc(Nc2ccc[nH]2)n1C.CN(c1ccc[nH]1)c1nnc(N)n1C.CN(c1n[nH]c(N)n1)c1ccc[nH]1.CNc1n[nH]c(Nc2ccc[nH]2)n1.CNc1nc(N(C)c2ccc[nH]2)n[nH]1.Cn1c(N)nnc1Nc1ccc[nH]1.Nc1nc(Nc2ccc[nH]2)n[nH]1.
What is the InChIKey of bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is AHGUOWCEZBPPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6.4C8H12N6.3C7H10N6.C6H8N6/c1-14(2)9-13-12-8(15(9)3)11-7-5-4-6-10-7;1-13(6-4-3-5-10-6)8-12-11-7(9)14(8)2;2*1-14(2)8-11-7(12-13-8)10-6-4-3-5-9-6;1-9-7-11-8(13-12-7)14(2)6-4-3-5-10-6;1-13(5-3-2-4-9-5)7-10-6(8)11-12-7;1-13-6(8)11-12-7(13)10-5-3-2-4-9-5;1-8-6-11-7(13-12-6)10-5-3-2-4-9-5;7-5-10-6(12-11-5)9-4-2-1-3-8-4/h4-6,10H,1-3H3,(H,11,12);3-5,10H,1-2H3,(H2,9,11);2*3-5,9H,1-2H3,(H2,10,11,12,13);3-5,10H,1-2H3,(H2,9,11,12,13);2-4,9H,1H3,(H3,8,10,11,12);2-4,9H,1H3,(H2,8,11)(H,10,12);2-4,9H,1H3,(H3,8,10,11,12,13);1-3,8H,(H4,7,9,10,11,12).
What are the key properties of bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine?
bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1673.93 g/mol, XLogP of 6.60, 23 rotatable bonds, 27 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-N,3-N-dimethyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine);3-N,4-dimethyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N,5-N-dimethyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N-methyl-5-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;4-methyl-3-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-pyrrol-2-yl)-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-5-N-(1H-pyrrol-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157114857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).