1-methyl-N-phenylbenzotriazole-5-carboxamide

C14H12N4O — CID 900745

IUPAC1-methyl-N-phenylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C14H12N4O/c1-18-13-8-7-10(9-12(13)16-17-18)14(19)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,19)
InChIKeyJEFKVSYBRHMUKY-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.22
Rot. Bonds2

About 1-methyl-N-phenylbenzotriazole-5-carboxamide

1-methyl-N-phenylbenzotriazole-5-carboxamide (PubChem CID 900745) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-methyl-N-phenylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-phenylbenzotriazole-5-carboxamide
PubChem CID900745
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name1-methyl-N-phenylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C14H12N4O/c1-18-13-8-7-10(9-12(13)16-17-18)14(19)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,19)
InChIKeyJEFKVSYBRHMUKY-UHFFFAOYSA-N
XLogP2.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-phenylbenzotriazole-5-carboxamide?
The IUPAC name of 1-methyl-N-phenylbenzotriazole-5-carboxamide (CID 900745) is 1-methyl-N-phenylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-phenylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-phenylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)Nc3ccccc3)ccc21.
What is the InChIKey of 1-methyl-N-phenylbenzotriazole-5-carboxamide?
The InChIKey is JEFKVSYBRHMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-18-13-8-7-10(9-12(13)16-17-18)14(19)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,19).
What are the key properties of 1-methyl-N-phenylbenzotriazole-5-carboxamide?
1-methyl-N-phenylbenzotriazole-5-carboxamide has a molecular weight of 252.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-phenylbenzotriazole-5-carboxamide is sourced from PubChem (CID 900745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).