5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide

C21H23N5O2 — CID 66682673

IUPAC5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide
SMILESCN(C(=O)n1nnc2cc(-c3cccc(C(N)=O)c3)ccc21)C1CCCCC1
InChIInChI=1S/C21H23N5O2/c1-25(17-8-3-2-4-9-17)21(28)26-19-11-10-15(13-18(19)23-24-26)14-6-5-7-16(12-14)20(22)27/h5-7,10-13,17H,2-4,8-9H2,1H3,(H2,22,27)
InChIKeyZSSGGXBUXSZRLY-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.43
Rot. Bonds3

About 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide

5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide (PubChem CID 66682673) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide.

Molecular Properties

Compound Name5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide
PubChem CID66682673
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide
SMILESCN(C(=O)n1nnc2cc(-c3cccc(C(N)=O)c3)ccc21)C1CCCCC1
InChIInChI=1S/C21H23N5O2/c1-25(17-8-3-2-4-9-17)21(28)26-19-11-10-15(13-18(19)23-24-26)14-6-5-7-16(12-14)20(22)27/h5-7,10-13,17H,2-4,8-9H2,1H3,(H2,22,27)
InChIKeyZSSGGXBUXSZRLY-UHFFFAOYSA-N
XLogP3.43
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide?
The IUPAC name of 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide (CID 66682673) is 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide.
What is the SMILES notation for 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide?
The canonical SMILES for 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide is CN(C(=O)n1nnc2cc(-c3cccc(C(N)=O)c3)ccc21)C1CCCCC1.
What is the InChIKey of 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide?
The InChIKey is ZSSGGXBUXSZRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25(17-8-3-2-4-9-17)21(28)26-19-11-10-15(13-18(19)23-24-26)14-6-5-7-16(12-14)20(22)27/h5-7,10-13,17H,2-4,8-9H2,1H3,(H2,22,27).
What are the key properties of 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide?
5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide is sourced from PubChem (CID 66682673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).