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

C17H18N4OS2 — CID 35008677

IUPAC3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccs2)c1
InChIInChI=1S/C17H18N4OS2/c1-12-4-2-5-13(10-12)16-19-20-17(23)21(16)8-7-15(22)18-11-14-6-3-9-24-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,22)(H,20,23)
InChIKeyCMEDUCZGLUHRKN-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.68
Rot. Bonds6

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

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 35008677) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID35008677
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccs2)c1
InChIInChI=1S/C17H18N4OS2/c1-12-4-2-5-13(10-12)16-19-20-17(23)21(16)8-7-15(22)18-11-14-6-3-9-24-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,22)(H,20,23)
InChIKeyCMEDUCZGLUHRKN-UHFFFAOYSA-N
XLogP3.68
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-thiophen-2-ylethyl)propanamide
CID 27770364
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 24538457
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 24548158
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-[(3-methyloxetan-3-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99122946
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46580200
N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 42018167
N-[(4-bromothiophen-2-yl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55866474
N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 36922439
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]propanamide
CID 100611062
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]propanamide
CID 100611049

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 35008677) is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCc2cccs2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is CMEDUCZGLUHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-12-4-2-5-13(10-12)16-19-20-17(23)21(16)8-7-15(22)18-11-14-6-3-9-24-14/h2-6,9-10H,7-8,11H2,1H3,(H,18,22)(H,20,23).
What are the key properties of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 358.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 35008677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).