N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride

C12H15ClN6O — CID 22267793

IUPACN-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride
SMILESCCc1nn(-c2ccccc2)nc1C(=O)N=C(N)N.Cl
InChIInChI=1S/C12H14N6O.ClH/c1-2-9-10(11(19)15-12(13)14)17-18(16-9)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H4,13,14,15,19);1H
InChIKeyWJKJNWPQNNMMBP-UHFFFAOYSA-N
MW294.75 g/mol
LogP0.67
Rot. Bonds3

About N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride

N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride (PubChem CID 22267793) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride
PubChem CID22267793
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC NameN-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride
SMILESCCc1nn(-c2ccccc2)nc1C(=O)N=C(N)N.Cl
InChIInChI=1S/C12H14N6O.ClH/c1-2-9-10(11(19)15-12(13)14)17-18(16-9)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H4,13,14,15,19);1H
InChIKeyWJKJNWPQNNMMBP-UHFFFAOYSA-N
XLogP0.67
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride (CID 22267793) is N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride is CCc1nn(-c2ccccc2)nc1C(=O)N=C(N)N.Cl.
What is the InChIKey of N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride?
The InChIKey is WJKJNWPQNNMMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O.ClH/c1-2-9-10(11(19)15-12(13)14)17-18(16-9)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H4,13,14,15,19);1H.
What are the key properties of N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride?
N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride has a molecular weight of 294.75 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-ethyl-2-phenyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 22267793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).