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

C20H21ClN4OS — CID 25487524

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-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)c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-13-7-9-15(10-8-13)19-23-24-20(27)25(19)12-11-18(26)22-14(2)16-5-3-4-6-17(16)21/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,24,27)/t14-/m0/s1
InChIKeyHBGBRCCVVQYNKV-AWEZNQCLSA-N
MW400.94 g/mol
LogP4.84
Rot. Bonds6

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

N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 25487524) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID25487524
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-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)c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-13-7-9-15(10-8-13)19-23-24-20(27)25(19)12-11-18(26)22-14(2)16-5-3-4-6-17(16)21/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,24,27)/t14-/m0/s1
InChIKeyHBGBRCCVVQYNKV-AWEZNQCLSA-N
XLogP4.84
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 ≤ 54.84
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

N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46601963
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46654295
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 51950269
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 40895619
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
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-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 30477383
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 25487524) is N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-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)c2ccccc2Cl)cc1.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is HBGBRCCVVQYNKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13-7-9-15(10-8-13)19-23-24-20(27)25(19)12-11-18(26)22-14(2)16-5-3-4-6-17(16)21/h3-10,14H,11-12H2,1-2H3,(H,22,26)(H,24,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 400.94 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 25487524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).