N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide

C15H13FN4OS — CID 39891185

IUPACN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H13FN4OS/c1-10-6-7-22-13(10)14(21)18-15-17-9-20(19-15)8-11-2-4-12(16)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,21)
InChIKeyVKZKLWRZDSXHPY-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.09
Rot. Bonds4

About N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide (PubChem CID 39891185) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
PubChem CID39891185
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H13FN4OS/c1-10-6-7-22-13(10)14(21)18-15-17-9-20(19-15)8-11-2-4-12(16)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,21)
InChIKeyVKZKLWRZDSXHPY-UHFFFAOYSA-N
XLogP3.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide (CID 39891185) is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ncn(Cc2ccc(F)cc2)n1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide?
The InChIKey is VKZKLWRZDSXHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c1-10-6-7-22-13(10)14(21)18-15-17-9-20(19-15)8-11-2-4-12(16)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,21).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 39891185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).