2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C17H21ClN4O2S — CID 2084912

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)N2CCCC[C@@H]2C)n[nH]1
InChIInChI=1S/C17H21ClN4O2S/c1-11-5-3-4-8-22(11)15(23)10-25-17-19-16(20-21-17)13-9-12(18)6-7-14(13)24-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,20,21)/t11-/m0/s1
InChIKeyNVLMLQRLWTUTEW-NSHDSACASA-N
MW380.90 g/mol
LogP3.63
Rot. Bonds5

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 2084912) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID2084912
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)N2CCCC[C@@H]2C)n[nH]1
InChIInChI=1S/C17H21ClN4O2S/c1-11-5-3-4-8-22(11)15(23)10-25-17-19-16(20-21-17)13-9-12(18)6-7-14(13)24-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,20,21)/t11-/m0/s1
InChIKeyNVLMLQRLWTUTEW-NSHDSACASA-N
XLogP3.63
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone 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

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8806835
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 16565027
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2668158
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2126590
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2472791
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7982247
(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7982286
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 7982497

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 2084912) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is COc1ccc(Cl)cc1-c1nc(SCC(=O)N2CCCC[C@@H]2C)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is NVLMLQRLWTUTEW-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-11-5-3-4-8-22(11)15(23)10-25-17-19-16(20-21-17)13-9-12(18)6-7-14(13)24-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 380.90 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2084912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).