4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole

C16H21N3OS — CID 135057646

IUPAC4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole
SMILESCOc1ccc(-c2cn(C3CCCC[C@H]3SC)nn2)cc1
InChIInChI=1S/C16H21N3OS/c1-20-13-9-7-12(8-10-13)14-11-19(18-17-14)15-5-3-4-6-16(15)21-2/h7-11,15-16H,3-6H2,1-2H3/t15?,16-/m1/s1
InChIKeyPEUZIXCXEDHLER-OEMAIJDKSA-N
MW303.43 g/mol
LogP3.80
Rot. Bonds4

About 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole

4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole (PubChem CID 135057646) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole
PubChem CID135057646
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole
SMILESCOc1ccc(-c2cn(C3CCCC[C@H]3SC)nn2)cc1
InChIInChI=1S/C16H21N3OS/c1-20-13-9-7-12(8-10-13)14-11-19(18-17-14)15-5-3-4-6-16(15)21-2/h7-11,15-16H,3-6H2,1-2H3/t15?,16-/m1/s1
InChIKeyPEUZIXCXEDHLER-OEMAIJDKSA-N
XLogP3.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole?
The IUPAC name of 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole (CID 135057646) is 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole is COc1ccc(-c2cn(C3CCCC[C@H]3SC)nn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole?
The InChIKey is PEUZIXCXEDHLER-OEMAIJDKSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-20-13-9-7-12(8-10-13)14-11-19(18-17-14)15-5-3-4-6-16(15)21-2/h7-11,15-16H,3-6H2,1-2H3/t15?,16-/m1/s1.
What are the key properties of 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole?
4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole has a molecular weight of 303.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[(2R)-2-methylsulfanylcyclohexyl]triazole is sourced from PubChem (CID 135057646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).