N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H21ClN4OS — CID 7239936

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@H](C)c2cccc(Cl)c2)nnc1-c1ccccc1
InChIInChI=1S/C20H21ClN4OS/c1-3-25-19(15-8-5-4-6-9-15)23-24-20(25)27-13-18(26)22-14(2)16-10-7-11-17(21)12-16/h4-12,14H,3,13H2,1-2H3,(H,22,26)/t14-/m1/s1
InChIKeyWFHVKQLDBCZWMZ-CQSZACIVSA-N
MW400.94 g/mol
LogP4.59
Rot. Bonds7

About N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7239936) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7239936
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@H](C)c2cccc(Cl)c2)nnc1-c1ccccc1
InChIInChI=1S/C20H21ClN4OS/c1-3-25-19(15-8-5-4-6-9-15)23-24-20(25)27-13-18(26)22-14(2)16-10-7-11-17(21)12-16/h4-12,14H,3,13H2,1-2H3,(H,22,26)/t14-/m1/s1
InChIKeyWFHVKQLDBCZWMZ-CQSZACIVSA-N
XLogP4.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8883228
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 41169070
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3605129
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 124549101
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1015118
N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide
CID 55655807
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 41231546
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2206741
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8883412

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7239936) is N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)N[C@H](C)c2cccc(Cl)c2)nnc1-c1ccccc1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WFHVKQLDBCZWMZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-3-25-19(15-8-5-4-6-9-15)23-24-20(25)27-13-18(26)22-14(2)16-10-7-11-17(21)12-16/h4-12,14H,3,13H2,1-2H3,(H,22,26)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 400.94 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7239936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).