5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide

C17H15N5O — CID 58271121

IUPAC5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide
SMILESCc1ccc(CNC(=O)n2nnc3cc(C#N)ccc32)cc1C
InChIInChI=1S/C17H15N5O/c1-11-3-4-14(7-12(11)2)10-19-17(23)22-16-6-5-13(9-18)8-15(16)20-21-22/h3-8H,10H2,1-2H3,(H,19,23)
InChIKeyHTGRTIUKGQCPTO-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.68
Rot. Bonds2

About 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide

5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide (PubChem CID 58271121) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide
PubChem CID58271121
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide
SMILESCc1ccc(CNC(=O)n2nnc3cc(C#N)ccc32)cc1C
InChIInChI=1S/C17H15N5O/c1-11-3-4-14(7-12(11)2)10-19-17(23)22-16-6-5-13(9-18)8-15(16)20-21-22/h3-8H,10H2,1-2H3,(H,19,23)
InChIKeyHTGRTIUKGQCPTO-UHFFFAOYSA-N
XLogP2.68
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide?
The IUPAC name of 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide (CID 58271121) is 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide.
What is the SMILES notation for 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide?
The canonical SMILES for 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide is Cc1ccc(CNC(=O)n2nnc3cc(C#N)ccc32)cc1C.
What is the InChIKey of 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide?
The InChIKey is HTGRTIUKGQCPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-11-3-4-14(7-12(11)2)10-19-17(23)22-16-6-5-13(9-18)8-15(16)20-21-22/h3-8H,10H2,1-2H3,(H,19,23).
What are the key properties of 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide?
5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide has a molecular weight of 305.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide is sourced from PubChem (CID 58271121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).