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

C14H12FN3OS — CID 163586472

IUPAC4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2n[nH]c(=O)n2Cc2ccccc2F)s1
InChIInChI=1S/C14H12FN3OS/c1-9-6-7-12(20-9)13-16-17-14(19)18(13)8-10-4-2-3-5-11(10)15/h2-7H,8H2,1H3,(H,17,19)
InChIKeyGLXPRKQQVOXAEE-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.80
Rot. Bonds3

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

4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 163586472) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID163586472
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2n[nH]c(=O)n2Cc2ccccc2F)s1
InChIInChI=1S/C14H12FN3OS/c1-9-6-7-12(20-9)13-16-17-14(19)18(13)8-10-4-2-3-5-11(10)15/h2-7H,8H2,1H3,(H,17,19)
InChIKeyGLXPRKQQVOXAEE-UHFFFAOYSA-N
XLogP2.80
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one (CID 163586472) is 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one is Cc1ccc(-c2n[nH]c(=O)n2Cc2ccccc2F)s1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is GLXPRKQQVOXAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-9-6-7-12(20-9)13-16-17-14(19)18(13)8-10-4-2-3-5-11(10)15/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one?
4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 289.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 163586472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).