[3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid

C17H15FN6O2 — CID 174215865

IUPAC[3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(c2nnc(-c3cnccn3)n2-c2ccccc2F)C1
InChIInChI=1S/C17H15FN6O2/c18-12-3-1-2-4-14(12)24-15(10-7-11(8-10)21-17(25)26)22-23-16(24)13-9-19-5-6-20-13/h1-6,9-11,21H,7-8H2,(H,25,26)
InChIKeyMEYDANDUQBMVCK-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.38
Rot. Bonds4

About [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid

[3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid (PubChem CID 174215865) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid
PubChem CID174215865
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name[3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(c2nnc(-c3cnccn3)n2-c2ccccc2F)C1
InChIInChI=1S/C17H15FN6O2/c18-12-3-1-2-4-14(12)24-15(10-7-11(8-10)21-17(25)26)22-23-16(24)13-9-19-5-6-20-13/h1-6,9-11,21H,7-8H2,(H,25,26)
InChIKeyMEYDANDUQBMVCK-UHFFFAOYSA-N
XLogP2.38
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid?
The IUPAC name of [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid (CID 174215865) is [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid?
The canonical SMILES for [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid is O=C(O)NC1CC(c2nnc(-c3cnccn3)n2-c2ccccc2F)C1.
What is the InChIKey of [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid?
The InChIKey is MEYDANDUQBMVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c18-12-3-1-2-4-14(12)24-15(10-7-11(8-10)21-17(25)26)22-23-16(24)13-9-19-5-6-20-13/h1-6,9-11,21H,7-8H2,(H,25,26).
What are the key properties of [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid?
[3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid has a molecular weight of 354.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-fluorophenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid is sourced from PubChem (CID 174215865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).