3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide

C19H20N4O2S2 — CID 18277860

IUPAC3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(C)c(C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)c1
InChIInChI=1S/C19H20N4O2S2/c1-12-5-6-13(2)14(10-12)15(24)11-27-19-22-21-18(16-4-3-9-26-16)23(19)8-7-17(20)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,25)
InChIKeyHFOKMYVJHJAMGW-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.47
Rot. Bonds8

About 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide

3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (PubChem CID 18277860) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
PubChem CID18277860
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(C)c(C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)c1
InChIInChI=1S/C19H20N4O2S2/c1-12-5-6-13(2)14(10-12)15(24)11-27-19-22-21-18(16-4-3-9-26-16)23(19)8-7-17(20)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,25)
InChIKeyHFOKMYVJHJAMGW-UHFFFAOYSA-N
XLogP3.47
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(3,5-dimethylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166838
3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18147049
3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 35500579
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78761549
3-[3-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 55516900
1-(2,4-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55317794
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293911
3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166835
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide
CID 55540840
1-(2,5-dimethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987470
3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
CID 37284481
2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283941

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (CID 18277860) is 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is Cc1ccc(C)c(C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)c1.
What is the InChIKey of 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is HFOKMYVJHJAMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-12-5-6-13(2)14(10-12)15(24)11-27-19-22-21-18(16-4-3-9-26-16)23(19)8-7-17(20)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,25).
What are the key properties of 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 400.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 18277860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).