N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H25N5OS — CID 4793010

IUPACN-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC1CCC(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC1
InChIInChI=1S/C22H25N5OS/c1-16-7-9-18(10-8-16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)19-5-3-2-4-6-19/h2-6,11-14,16,18H,7-10,15H2,1H3,(H,24,28)
InChIKeyTXKXBSUXNCPMKR-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.12
Rot. Bonds6

About N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4793010) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4793010
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC1CCC(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC1
InChIInChI=1S/C22H25N5OS/c1-16-7-9-18(10-8-16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)19-5-3-2-4-6-19/h2-6,11-14,16,18H,7-10,15H2,1H3,(H,24,28)
InChIKeyTXKXBSUXNCPMKR-UHFFFAOYSA-N
XLogP4.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2595371
ethyl 4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 43004410
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 7256924
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1295565
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984860
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 29353631
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705434
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 112780221
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4793010) is N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC1CCC(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is TXKXBSUXNCPMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-16-7-9-18(10-8-16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)19-5-3-2-4-6-19/h2-6,11-14,16,18H,7-10,15H2,1H3,(H,24,28).
What are the key properties of N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4793010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).