2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide

C18H32N4OS — CID 55400077

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C18H32N4OS/c1-4-5-7-10-14(2)19-17(23)13-24-18-21-20-15(3)22(18)16-11-8-6-9-12-16/h14,16H,4-13H2,1-3H3,(H,19,23)
InChIKeySPWBTFPLSJUCJV-UHFFFAOYSA-N
MW352.55 g/mol
LogP4.27
Rot. Bonds9

About 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide (PubChem CID 55400077) has the molecular formula C18H32N4OS and a molecular weight of 352.55 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide
PubChem CID55400077
Molecular FormulaC18H32N4OS
Molecular Weight352.55 g/mol
Exact Mass352.23
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C18H32N4OS/c1-4-5-7-10-14(2)19-17(23)13-24-18-21-20-15(3)22(18)16-11-8-6-9-12-16/h14,16H,4-13H2,1-3H3,(H,19,23)
InChIKeySPWBTFPLSJUCJV-UHFFFAOYSA-N
XLogP4.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-cyclohexyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629084
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 25476542
N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40891287
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436
N-(tert-butylcarbamoyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7817231
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39967343
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 41037394
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8723578
N-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16516706
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 7817741
N-cyclopropyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377646

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide (CID 55400077) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)CSc1nnc(C)n1C1CCCCC1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide?
The InChIKey is SPWBTFPLSJUCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4OS/c1-4-5-7-10-14(2)19-17(23)13-24-18-21-20-15(3)22(18)16-11-8-6-9-12-16/h14,16H,4-13H2,1-3H3,(H,19,23).
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide has a molecular weight of 352.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide is sourced from PubChem (CID 55400077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).