2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

C15H13N3OS2 — CID 2623327

IUPAC2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESCn1c(SCC(=O)c2cccs2)nnc1-c1ccccc1
InChIInChI=1S/C15H13N3OS2/c1-18-14(11-6-3-2-4-7-11)16-17-15(18)21-10-12(19)13-8-5-9-20-13/h2-9H,10H2,1H3
InChIKeyINJIOZXIOLMCAM-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.52
Rot. Bonds5

About 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 2623327) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID2623327
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC Name2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESCn1c(SCC(=O)c2cccs2)nnc1-c1ccccc1
InChIInChI=1S/C15H13N3OS2/c1-18-14(11-6-3-2-4-7-11)16-17-15(18)21-10-12(19)13-8-5-9-20-13/h2-9H,10H2,1H3
InChIKeyINJIOZXIOLMCAM-UHFFFAOYSA-N
XLogP3.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
3,5-difluoro-N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357520
N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357669
3,3-dimethyl-1-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
CID 662570
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
[5-amino-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl](thiophen-2-yl)methanone
CID 828553
1-(4-chlorophenyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2040413
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2586512
4-[[4-(Oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2997866
2-[[4-(2-Phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2998691

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 2623327) is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is Cn1c(SCC(=O)c2cccs2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is INJIOZXIOLMCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c1-18-14(11-6-3-2-4-7-11)16-17-15(18)21-10-12(19)13-8-5-9-20-13/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 315.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 2623327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).