1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide

C18H15N7O — CID 71880566

IUPAC1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide
SMILESCc1cccc(-n2cc(C(=O)Nc3cccc(-n4cnnc4)c3)nn2)c1
InChIInChI=1S/C18H15N7O/c1-13-4-2-7-16(8-13)25-10-17(22-23-25)18(26)21-14-5-3-6-15(9-14)24-11-19-20-12-24/h2-12H,1H3,(H,21,26)
InChIKeyMTGJRLSPRCASED-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.41
Rot. Bonds4

About 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide

1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide (PubChem CID 71880566) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide
PubChem CID71880566
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide
SMILESCc1cccc(-n2cc(C(=O)Nc3cccc(-n4cnnc4)c3)nn2)c1
InChIInChI=1S/C18H15N7O/c1-13-4-2-7-16(8-13)25-10-17(22-23-25)18(26)21-14-5-3-6-15(9-14)24-11-19-20-12-24/h2-12H,1H3,(H,21,26)
InChIKeyMTGJRLSPRCASED-UHFFFAOYSA-N
XLogP2.41
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide (CID 71880566) is 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide is Cc1cccc(-n2cc(C(=O)Nc3cccc(-n4cnnc4)c3)nn2)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide?
The InChIKey is MTGJRLSPRCASED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O/c1-13-4-2-7-16(8-13)25-10-17(22-23-25)18(26)21-14-5-3-6-15(9-14)24-11-19-20-12-24/h2-12H,1H3,(H,21,26).
What are the key properties of 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide?
1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 71880566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).