5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide

C22H24N4O2 — CID 166400344

IUPAC5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn([C@@H]3CCCC[C@H]3O)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H24N4O2/c1-15-11-12-16(13-18(15)22(28)23-17-7-3-2-4-8-17)19-14-26(25-24-19)20-9-5-6-10-21(20)27/h2-4,7-8,11-14,20-21,27H,5-6,9-10H2,1H3,(H,23,28)/t20-,21-/m1/s1
InChIKeyGKHLBMYGHXJUPM-NHCUHLMSSA-N
MW376.46 g/mol
LogP3.98
Rot. Bonds4

About 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide

5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide (PubChem CID 166400344) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
PubChem CID166400344
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn([C@@H]3CCCC[C@H]3O)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H24N4O2/c1-15-11-12-16(13-18(15)22(28)23-17-7-3-2-4-8-17)19-14-26(25-24-19)20-9-5-6-10-21(20)27/h2-4,7-8,11-14,20-21,27H,5-6,9-10H2,1H3,(H,23,28)/t20-,21-/m1/s1
InChIKeyGKHLBMYGHXJUPM-NHCUHLMSSA-N
XLogP3.98
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The IUPAC name of 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide (CID 166400344) is 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide.
What is the SMILES notation for 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The canonical SMILES for 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide is Cc1ccc(-c2cn([C@@H]3CCCC[C@H]3O)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The InChIKey is GKHLBMYGHXJUPM-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-11-12-16(13-18(15)22(28)23-17-7-3-2-4-8-17)19-14-26(25-24-19)20-9-5-6-10-21(20)27/h2-4,7-8,11-14,20-21,27H,5-6,9-10H2,1H3,(H,23,28)/t20-,21-/m1/s1.
What are the key properties of 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide has a molecular weight of 376.46 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide is sourced from PubChem (CID 166400344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).