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

C18H20N4OS2 — CID 27770364

IUPAC3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2cccs2)c1
InChIInChI=1S/C18H20N4OS2/c1-13-4-2-5-14(12-13)17-20-21-18(24)22(17)10-8-16(23)19-9-7-15-6-3-11-25-15/h2-6,11-12H,7-10H2,1H3,(H,19,23)(H,21,24)
InChIKeyDZMBZNIWHAWFQX-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.73
Rot. Bonds7

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

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 27770364) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID27770364
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2cccs2)c1
InChIInChI=1S/C18H20N4OS2/c1-13-4-2-5-14(12-13)17-20-21-18(24)22(17)10-8-16(23)19-9-7-15-6-3-11-25-15/h2-6,11-12H,7-10H2,1H3,(H,19,23)(H,21,24)
InChIKeyDZMBZNIWHAWFQX-UHFFFAOYSA-N
XLogP3.73
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.73
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-(thiophen-2-ylmethyl)propanamide
CID 35008677
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-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 24548158
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-propan-2-ylpropanamide
CID 27648229
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24554261
N-[(3-methyloxetan-3-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99122946
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24544109
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide
CID 55834515
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46580200
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 24538457
N-[2-(2-methylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16574037

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide (CID 27770364) is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2cccs2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is DZMBZNIWHAWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-13-4-2-5-14(12-13)17-20-21-18(24)22(17)10-8-16(23)19-9-7-15-6-3-11-25-15/h2-6,11-12H,7-10H2,1H3,(H,19,23)(H,21,24).
What are the key properties of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide?
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 372.52 g/mol, XLogP of 3.73, 7 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-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 27770364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).