1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C11H13N3OS2 — CID 42115468

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2cc(C)sc2C)n[nH]1
InChIInChI=1S/C11H13N3OS2/c1-6-4-9(7(2)17-6)10(15)5-16-11-12-8(3)13-14-11/h4H,5H2,1-3H3,(H,12,13,14)
InChIKeyYTPKCUJEUGJYFX-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.77
Rot. Bonds4

About 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 42115468) has the molecular formula C11H13N3OS2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID42115468
Molecular FormulaC11H13N3OS2
Molecular Weight267.38 g/mol
Exact Mass267.05
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2cc(C)sc2C)n[nH]1
InChIInChI=1S/C11H13N3OS2/c1-6-4-9(7(2)17-6)10(15)5-16-11-12-8(3)13-14-11/h4H,5H2,1-3H3,(H,12,13,14)
InChIKeyYTPKCUJEUGJYFX-UHFFFAOYSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 55021453
1-(2,5-dimethylthiophen-3-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8952075
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
1-(2-methoxy-5-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47088425
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461
1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60709410
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47046551
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
CID 11762270
1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 104599487
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 77005692

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 42115468) is 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2cc(C)sc2C)n[nH]1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is YTPKCUJEUGJYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS2/c1-6-4-9(7(2)17-6)10(15)5-16-11-12-8(3)13-14-11/h4H,5H2,1-3H3,(H,12,13,14).
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 267.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 42115468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).