N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C20H21ClN4OS — CID 51949765

IUPACN-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@H](C)Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-13-7-9-15(10-8-13)19-23-24-20(27)25(19)12-18(26)22-14(2)11-16-5-3-4-6-17(16)21/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,24,27)/t14-/m1/s1
InChIKeyOOGPJZQZZWENDH-CQSZACIVSA-N
MW400.94 g/mol
LogP4.32
Rot. Bonds6

About N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 51949765) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID51949765
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@H](C)Cc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-13-7-9-15(10-8-13)19-23-24-20(27)25(19)12-18(26)22-14(2)11-16-5-3-4-6-17(16)21/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,24,27)/t14-/m1/s1
InChIKeyOOGPJZQZZWENDH-CQSZACIVSA-N
XLogP4.32
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46654295
N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 75458105
N-[(2R)-1-(3-chlorophenyl)propan-2-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51950284
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674552
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51949761
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25487524
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 51950269
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46522464
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 32604407
N-[(2S)-1-(2-chlorophenyl)propan-2-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94200772

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 51949765) is N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@H](C)Cc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is OOGPJZQZZWENDH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13-7-9-15(10-8-13)19-23-24-20(27)25(19)12-18(26)22-14(2)11-16-5-3-4-6-17(16)21/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,24,27)/t14-/m1/s1.
What are the key properties of N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 400.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 51949765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).