4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

C12H13N5OS — CID 175972639

IUPAC4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nn(C)cc1-c1ccc(Cn2cn[nH]c2=O)s1
InChIInChI=1S/C12H13N5OS/c1-8-10(6-16(2)15-8)11-4-3-9(19-11)5-17-7-13-14-12(17)18/h3-4,6-7H,5H2,1-2H3,(H,14,18)
InChIKeyQPMKJMNDWXIRBY-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.39
Rot. Bonds3

About 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 175972639) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID175972639
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nn(C)cc1-c1ccc(Cn2cn[nH]c2=O)s1
InChIInChI=1S/C12H13N5OS/c1-8-10(6-16(2)15-8)11-4-3-9(19-11)5-17-7-13-14-12(17)18/h3-4,6-7H,5H2,1-2H3,(H,14,18)
InChIKeyQPMKJMNDWXIRBY-UHFFFAOYSA-N
XLogP1.39
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 175972639) is 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is Cc1nn(C)cc1-c1ccc(Cn2cn[nH]c2=O)s1.
What is the InChIKey of 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QPMKJMNDWXIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-8-10(6-16(2)15-8)11-4-3-9(19-11)5-17-7-13-14-12(17)18/h3-4,6-7H,5H2,1-2H3,(H,14,18).
What are the key properties of 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 275.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 175972639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).