3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

C7H7N3OS — CID 135624303

IUPAC3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2n[nH]c(=O)[nH]2)s1
InChIInChI=1S/C7H7N3OS/c1-4-2-3-5(12-4)6-8-7(11)10-9-6/h2-3H,1H3,(H2,8,9,10,11)
InChIKeyXTCCQNRXCIGLBO-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.13
Rot. Bonds1

About 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135624303) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135624303
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2n[nH]c(=O)[nH]2)s1
InChIInChI=1S/C7H7N3OS/c1-4-2-3-5(12-4)6-8-7(11)10-9-6/h2-3H,1H3,(H2,8,9,10,11)
InChIKeyXTCCQNRXCIGLBO-UHFFFAOYSA-N
XLogP1.13
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(6-methylpyridazin-3-yl)thiophen-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136627837
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
N,N-dimethyl-5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-amine
CID 167764433
5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one
CID 117106433
4-(5-methylthiophen-2-yl)-3H-1,3-thiazol-2-one
CID 43286802
4-hydroxy-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one
CID 142690981
4-(5-methylthiophen-2-yl)-1H-pyrimidin-6-one
CID 136769371
3-(2-methylpyrimidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137012896
5-(5-methylthiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007251
5-hydroxy-2-(5-methylthiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434622
3-(4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135957065
2,5-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrazine
CID 22960139

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135624303) is 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccc(-c2n[nH]c(=O)[nH]2)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XTCCQNRXCIGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-4-2-3-5(12-4)6-8-7(11)10-9-6/h2-3H,1H3,(H2,8,9,10,11).
What are the key properties of 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 181.22 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135624303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).