1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one

C9H9N3OS — CID 12960128

IUPAC1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1cccs1
InChIInChI=1S/C9H9N3OS/c13-8(9-2-1-5-14-9)3-4-12-7-10-6-11-12/h1-2,5-7H,3-4H2
InChIKeyHCUHKYCMVBJATK-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.61
Rot. Bonds4

About 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one

1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 12960128) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID12960128
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1cccs1
InChIInChI=1S/C9H9N3OS/c13-8(9-2-1-5-14-9)3-4-12-7-10-6-11-12/h1-2,5-7H,3-4H2
InChIKeyHCUHKYCMVBJATK-UHFFFAOYSA-N
XLogP1.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 170859379
3-(tetrazol-2-yl)-1-thiophen-2-ylpropan-1-one
CID 170859372
4-pyrazol-1-yl-1-thiophen-2-ylbutan-1-one
CID 43793295
1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione
CID 90363831
3-thiomorpholin-4-yl-1-thiophen-2-ylpropan-1-one
CID 170859322
3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one;dihydrochloride
CID 12739150
3-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
CID 94270119
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
CID 51051880
3-morpholin-4-yl-1-thiophen-2-ylpropan-1-one;hydrochloride
CID 3022656
3-(4-acetylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
CID 82122856
(Z)-4-methyl-5-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)hex-4-en-3-ol
CID 70384460

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 12960128) is 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is HCUHKYCMVBJATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c13-8(9-2-1-5-14-9)3-4-12-7-10-6-11-12/h1-2,5-7H,3-4H2.
What are the key properties of 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 207.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 12960128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).