2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide

C21H30N4O — CID 72890881

IUPAC2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccccc1-c1n[nH]c(C2CCCCC2)n1)C(C)C
InChIInChI=1S/C21H30N4O/c1-14(2)25(15(3)4)21(26)18-13-9-8-12-17(18)20-22-19(23-24-20)16-10-6-5-7-11-16/h8-9,12-16H,5-7,10-11H2,1-4H3,(H,22,23,24)
InChIKeySTAGBSAIVSAHJW-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.78
Rot. Bonds5

About 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide

2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide (PubChem CID 72890881) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide
PubChem CID72890881
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccccc1-c1n[nH]c(C2CCCCC2)n1)C(C)C
InChIInChI=1S/C21H30N4O/c1-14(2)25(15(3)4)21(26)18-13-9-8-12-17(18)20-22-19(23-24-20)16-10-6-5-7-11-16/h8-9,12-16H,5-7,10-11H2,1-4H3,(H,22,23,24)
InChIKeySTAGBSAIVSAHJW-UHFFFAOYSA-N
XLogP4.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide (CID 72890881) is 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1ccccc1-c1n[nH]c(C2CCCCC2)n1)C(C)C.
What is the InChIKey of 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide?
The InChIKey is STAGBSAIVSAHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)25(15(3)4)21(26)18-13-9-8-12-17(18)20-22-19(23-24-20)16-10-6-5-7-11-16/h8-9,12-16H,5-7,10-11H2,1-4H3,(H,22,23,24).
What are the key properties of 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide?
2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide has a molecular weight of 354.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 72890881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).