N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C14H11FN6O2 — CID 167914321

IUPACN-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cnc(Cc2ccc(F)cc2)nc1)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H11FN6O2/c15-9-3-1-8(2-4-9)5-11-16-6-10(7-17-11)18-13(22)12-19-14(23)21-20-12/h1-4,6-7H,5H2,(H,18,22)(H2,19,20,21,23)
InChIKeyZNONCPASNYFOMA-UHFFFAOYSA-N
MW314.28 g/mol
LogP0.87
Rot. Bonds4

About N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 167914321) has the molecular formula C14H11FN6O2 and a molecular weight of 314.28 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID167914321
Molecular FormulaC14H11FN6O2
Molecular Weight314.28 g/mol
Exact Mass314.09
IUPAC NameN-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cnc(Cc2ccc(F)cc2)nc1)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H11FN6O2/c15-9-3-1-8(2-4-9)5-11-16-6-10(7-17-11)18-13(22)12-19-14(23)21-20-12/h1-4,6-7H,5H2,(H,18,22)(H2,19,20,21,23)
InChIKeyZNONCPASNYFOMA-UHFFFAOYSA-N
XLogP0.87
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 167914321) is N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is O=C(Nc1cnc(Cc2ccc(F)cc2)nc1)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is ZNONCPASNYFOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6O2/c15-9-3-1-8(2-4-9)5-11-16-6-10(7-17-11)18-13(22)12-19-14(23)21-20-12/h1-4,6-7H,5H2,(H,18,22)(H2,19,20,21,23).
What are the key properties of N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 314.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167914321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).