5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide

C17H15N7O — CID 165103846

IUPAC5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide
SMILESCc1cccc(NC(=O)n2nc(Nc3ccc(C#N)cc3)nc2N)c1
InChIInChI=1S/C17H15N7O/c1-11-3-2-4-14(9-11)21-17(25)24-15(19)22-16(23-24)20-13-7-5-12(10-18)6-8-13/h2-9H,1H3,(H,21,25)(H3,19,20,22,23)
InChIKeyBNXPTNGELZXWFZ-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.86
Rot. Bonds3

About 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide

5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide (PubChem CID 165103846) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide
PubChem CID165103846
Molecular FormulaC17H15N7O
Molecular Weight333.36 g/mol
Exact Mass333.13
IUPAC Name5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide
SMILESCc1cccc(NC(=O)n2nc(Nc3ccc(C#N)cc3)nc2N)c1
InChIInChI=1S/C17H15N7O/c1-11-3-2-4-14(9-11)21-17(25)24-15(19)22-16(23-24)20-13-7-5-12(10-18)6-8-13/h2-9H,1H3,(H,21,25)(H3,19,20,22,23)
InChIKeyBNXPTNGELZXWFZ-UHFFFAOYSA-N
XLogP2.86
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide?
The IUPAC name of 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide (CID 165103846) is 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide is Cc1cccc(NC(=O)n2nc(Nc3ccc(C#N)cc3)nc2N)c1.
What is the InChIKey of 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide?
The InChIKey is BNXPTNGELZXWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c1-11-3-2-4-14(9-11)21-17(25)24-15(19)22-16(23-24)20-13-7-5-12(10-18)6-8-13/h2-9H,1H3,(H,21,25)(H3,19,20,22,23).
What are the key properties of 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide?
5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 165103846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).