2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide

C21H27ClN4OS — CID 78865908

IUPAC2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(N(C(=O)CSc2nnc(-c3ccccc3Cl)n2C)C2CC2)CC1
InChIInChI=1S/C21H27ClN4OS/c1-14-7-9-15(10-8-14)26(16-11-12-16)19(27)13-28-21-24-23-20(25(21)2)17-5-3-4-6-18(17)22/h3-6,14-16H,7-13H2,1-2H3
InChIKeyGXZSQFCQKWSGRD-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.80
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide (PubChem CID 78865908) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
PubChem CID78865908
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(N(C(=O)CSc2nnc(-c3ccccc3Cl)n2C)C2CC2)CC1
InChIInChI=1S/C21H27ClN4OS/c1-14-7-9-15(10-8-14)26(16-11-12-16)19(27)13-28-21-24-23-20(25(21)2)17-5-3-4-6-18(17)22/h3-6,14-16H,7-13H2,1-2H3
InChIKeyGXZSQFCQKWSGRD-UHFFFAOYSA-N
XLogP4.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7690528
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7690618
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7690545
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 85014048
1-(1-adamantyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41223921
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
CID 55402196
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78867177
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
N-cyclopropyl-N-(4-methylcyclohexyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78866077
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 7690578
N-[(2-chlorophenyl)methyl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7690563

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide (CID 78865908) is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide is CC1CCC(N(C(=O)CSc2nnc(-c3ccccc3Cl)n2C)C2CC2)CC1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide?
The InChIKey is GXZSQFCQKWSGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4OS/c1-14-7-9-15(10-8-14)26(16-11-12-16)19(27)13-28-21-24-23-20(25(21)2)17-5-3-4-6-18(17)22/h3-6,14-16H,7-13H2,1-2H3.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide?
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide has a molecular weight of 418.99 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 78865908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).