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

C21H23ClN4OS — CID 51950269

IUPACN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23ClN4OS/c1-14-6-8-17(9-7-14)20-24-25-21(28)26(20)11-10-19(27)23-15(2)12-16-4-3-5-18(22)13-16/h3-9,13,15H,10-12H2,1-2H3,(H,23,27)(H,25,28)/t15-/m0/s1
InChIKeyNBWXHCTXRUUQPN-HNNXBMFYSA-N
MW414.96 g/mol
LogP4.71
Rot. Bonds7

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

N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 51950269) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID51950269
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC NameN-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23ClN4OS/c1-14-6-8-17(9-7-14)20-24-25-21(28)26(20)11-10-19(27)23-15(2)12-16-4-3-5-18(22)13-16/h3-9,13,15H,10-12H2,1-2H3,(H,23,27)(H,25,28)/t15-/m0/s1
InChIKeyNBWXHCTXRUUQPN-HNNXBMFYSA-N
XLogP4.71
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.71
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

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CID 51950284
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25487524
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46693246
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-(6-methylheptan-2-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 51204931
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51949765
N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 41490246
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
N-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51950190
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51950189
N-[(3-acetamidophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55694081
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CID 46521690

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 51950269) is N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](C)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is NBWXHCTXRUUQPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-14-6-8-17(9-7-14)20-24-25-21(28)26(20)11-10-19(27)23-15(2)12-16-4-3-5-18(22)13-16/h3-9,13,15H,10-12H2,1-2H3,(H,23,27)(H,25,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 414.96 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 51950269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).