3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine

3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine (PubChem CID 165049404) has the molecular formula C103H235N85 and a molecular weight of 2664.61 g/mol. Its IUPAC name is 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name	3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine
PubChem CID	165049404
Molecular Formula	C103H235N85
Molecular Weight	2664.61 g/mol
Exact Mass	2663.10
IUPAC Name	3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine
SMILES	C.C.C.C.C.C.CCCCCN(C)c1n[nH]c(N)n1.CCCCCNc1n[nH]c(N)n1.CCCCCNc1n[nH]c(N)n1.CCCCN(C)c1n[nH]c(N)n1.CCCCNc1n[nH]c(N)n1.CCCCNc1n[nH]c(N)n1.CCCNc1n[nH]c(N)n1.CCCNc1n[nH]c(N)n1.CCCNc1n[nH]c(N)n1.CCNc1n[nH]c(N)n1.CCNc1n[nH]c(N)n1.CCNc1n[nH]c(N)n1.CN(C)c1n[nH]c(N(C)C)n1.CN(C)c1nnc(N(C)C)n1C.CN(C)c1nnc(N)n1C.CNc1nnc(N(C)C)n1C.CNc1nnc(NC)n1C
InChI	InChI=1S/C8H17N5.4C7H15N5.4C6H13N5.5C5H11N5.3C4H9N5.6CH4/c1-3-4-5-6-13(2)8-10-7(9)11-12-8;1-10(2)6-8-9-7(11(3)4)12(6)5;1-3-4-5-12(2)7-9-6(8)10-11-7;21-2-3-4-5-9-7-10-6(8)11-12-7;1-10(2)5-7-6(9-8-5)11(3)4;1-7-5-8-9-6(10(2)3)11(5)4;21-2-3-4-8-6-9-5(7)10-11-6;1-9(2)5-8-7-4(6)10(5)3;1-6-4-8-9-5(7-2)10(4)3;31-2-3-7-5-8-4(6)9-10-5;31-2-6-4-7-3(5)8-9-4;;;;;;/h3-6H2,1-2H3,(H3,9,10,11,12);1-5H3;3-5H2,1-2H3,(H3,8,9,10,11);22-5H2,1H3,(H4,8,9,10,11,12);1-4H3,(H,7,8,9);1-4H3,(H,7,8);22-4H2,1H3,(H4,7,8,9,10,11);1-3H3,(H2,6,7);1-3H3,(H,6,8)(H,7,9);32-3H2,1H3,(H4,6,7,8,9,10);32H2,1H3,(H4,5,6,7,8,9);6*1H4
InChIKey	PKRPIKGMDHEZOF-UHFFFAOYSA-N
XLogP	7.88
TPSA	1183.82 Å²
H-Bond Donors	39
H-Bond Acceptors	72
Rotatable Bonds	51
Heavy Atoms	188
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2664.61
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	72

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine (CID 165049404) is 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine is C.C.C.C.C.C.CCCCCN(C)c1n[nH]c(N)n1.CCCCCNc1n[nH]c(N)n1.CCCCCNc1n[nH]c(N)n1.CCCCN(C)c1n[nH]c(N)n1.CCCCNc1n[nH]c(N)n1.CCCCNc1n[nH]c(N)n1.CCCNc1n[nH]c(N)n1.CCCNc1n[nH]c(N)n1.CCCNc1n[nH]c(N)n1.CCNc1n[nH]c(N)n1.CCNc1n[nH]c(N)n1.CCNc1n[nH]c(N)n1.CN(C)c1n[nH]c(N(C)C)n1.CN(C)c1nnc(N(C)C)n1C.CN(C)c1nnc(N)n1C.CNc1nnc(N(C)C)n1C.CNc1nnc(NC)n1C.

What is the InChIKey of 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine?

The InChIKey is PKRPIKGMDHEZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5.4C7H15N5.4C6H13N5.5C5H11N5.3C4H9N5.6CH4/c1-3-4-5-6-13(2)8-10-7(9)11-12-8;1-10(2)6-8-9-7(11(3)4)12(6)5;1-3-4-5-12(2)7-9-6(8)10-11-7;2*1-2-3-4-5-9-7-10-6(8)11-12-7;1-10(2)5-7-6(9-8-5)11(3)4;1-7-5-8-9-6(10(2)3)11(5)4;2*1-2-3-4-8-6-9-5(7)10-11-6;1-9(2)5-8-7-4(6)10(5)3;1-6-4-8-9-5(7-2)10(4)3;3*1-2-3-7-5-8-4(6)9-10-5;3*1-2-6-4-7-3(5)8-9-4;;;;;;/h3-6H2,1-2H3,(H3,9,10,11,12);1-5H3;3-5H2,1-2H3,(H3,8,9,10,11);2*2-5H2,1H3,(H4,8,9,10,11,12);1-4H3,(H,7,8,9);1-4H3,(H,7,8);2*2-4H2,1H3,(H4,7,8,9,10,11);1-3H3,(H2,6,7);1-3H3,(H,6,8)(H,7,9);3*2-3H2,1H3,(H4,6,7,8,9,10);3*2H2,1H3,(H4,5,6,7,8,9);6*1H4.

What are the key properties of 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine?

Where does this data come from?

All data for 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;bis(3-N-butyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-ethyl-1H-1,2,4-triazole-3,5-diamine);methane;3-N-methyl-3-N-pentyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N,4-pentamethyl-1,2,4-triazole-3,5-diamine;bis(3-N-pentyl-1H-1,2,4-triazole-3,5-diamine);tris(3-N-propyl-1H-1,2,4-triazole-3,5-diamine);3-N,3-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;3-N,3-N,5-N,5-N-tetramethyl-1H-1,2,4-triazole-3,5-diamine;3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N,5-N,4-trimethyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 165049404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).