5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine

C10H14N6 — CID 107811849

IUPAC5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine
SMILESCNc1nnc(-c2cc(N)cc(N)c2)n1C
InChIInChI=1S/C10H14N6/c1-13-10-15-14-9(16(10)2)6-3-7(11)5-8(12)4-6/h3-5H,11-12H2,1-2H3,(H,13,15)
InChIKeyBVDKLHLPWUPPMT-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.69
Rot. Bonds2

About 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine

5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine (PubChem CID 107811849) has the molecular formula C10H14N6 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine
PubChem CID107811849
Molecular FormulaC10H14N6
Molecular Weight218.26 g/mol
Exact Mass218.13
IUPAC Name5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine
SMILESCNc1nnc(-c2cc(N)cc(N)c2)n1C
InChIInChI=1S/C10H14N6/c1-13-10-15-14-9(16(10)2)6-3-7(11)5-8(12)4-6/h3-5H,11-12H2,1-2H3,(H,13,15)
InChIKeyBVDKLHLPWUPPMT-UHFFFAOYSA-N
XLogP0.69
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-3,5-dichlorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597206
5-(3-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 83882734
N,4-dimethyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-amine
CID 112596529
5-(4-methoxyphenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 83888228
5-(3-methoxy-4-methylphenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112596588
N,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 112596439
4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid
CID 112597595
N,4-dimethyl-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-amine
CID 112596568
2-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyridin-3-amine
CID 104743877
5-(5-amino-1-phenylpyrazol-4-yl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 115945507
5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597091
5-(2,6-difluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112596565

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The IUPAC name of 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine (CID 107811849) is 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine is CNc1nnc(-c2cc(N)cc(N)c2)n1C.
What is the InChIKey of 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The InChIKey is BVDKLHLPWUPPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6/c1-13-10-15-14-9(16(10)2)6-3-7(11)5-8(12)4-6/h3-5H,11-12H2,1-2H3,(H,13,15).
What are the key properties of 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine?
5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine has a molecular weight of 218.26 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 107811849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).