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

C20H22N4OS — CID 17394622

IUPACN-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCc1ccc(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4OS/c1-3-15-7-9-17(10-8-15)21-18(25)11-12-24-19(22-23-20(24)26)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyJLNVBJNUCMUXKK-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.51
Rot. Bonds6

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

N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 17394622) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID17394622
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCc1ccc(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4OS/c1-3-15-7-9-17(10-8-15)21-18(25)11-12-24-19(22-23-20(24)26)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyJLNVBJNUCMUXKK-UHFFFAOYSA-N
XLogP4.51
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.51
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

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
CID 55976240
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
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N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
CID 60515772
N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55523782
N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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N-(4-ethylphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46580200
N-(4-butylphenyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35013903
N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 42018167
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-[4-(cyanomethyl)phenyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55520457
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 17394622) is N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCc1ccc(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is JLNVBJNUCMUXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-3-15-7-9-17(10-8-15)21-18(25)11-12-24-19(22-23-20(24)26)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 366.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 17394622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).