2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide

C11H11ClN6O — CID 22267650

IUPAC2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C11H11ClN6O/c1-6-9(10(19)15-11(13)14)17-18(16-6)8-4-2-3-7(12)5-8/h2-5H,1H3,(H4,13,14,15,19)
InChIKeyBVBCHDGKTIRQNQ-UHFFFAOYSA-N
MW278.70 g/mol
LogP0.64
Rot. Bonds2

About 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide

2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide (PubChem CID 22267650) has the molecular formula C11H11ClN6O and a molecular weight of 278.70 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide
PubChem CID22267650
Molecular FormulaC11H11ClN6O
Molecular Weight278.70 g/mol
Exact Mass278.07
IUPAC Name2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C11H11ClN6O/c1-6-9(10(19)15-11(13)14)17-18(16-6)8-4-2-3-7(12)5-8/h2-5H,1H3,(H4,13,14,15,19)
InChIKeyBVBCHDGKTIRQNQ-UHFFFAOYSA-N
XLogP0.64
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride
CID 22267793
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
CID 30601244
2-(3-chlorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 9455454
1-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827860
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 119934382
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637
2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 95909871
[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490621
2-(3-chlorophenyl)-N-(2-ethoxyethyl)-5-methyltriazole-4-carboxamide
CID 78903143
2-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 9404832
2-(3-chlorophenyl)-5-methyl-N-(2-oxo-2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 78901049
2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide
CID 78863382

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide (CID 22267650) is 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N.
What is the InChIKey of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide?
The InChIKey is BVBCHDGKTIRQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6O/c1-6-9(10(19)15-11(13)14)17-18(16-6)8-4-2-3-7(12)5-8/h2-5H,1H3,(H4,13,14,15,19).
What are the key properties of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide?
2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide has a molecular weight of 278.70 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 22267650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).