1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide

C20H19FN4O — CID 78860188

IUPAC1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C20H19FN4O/c21-17-4-1-3-16(11-17)20(9-2-10-20)19(26)24-18-7-5-15(6-8-18)12-25-14-22-13-23-25/h1,3-8,11,13-14H,2,9-10,12H2,(H,24,26)
InChIKeyPYPIGARKBOTRGL-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.53
Rot. Bonds5

About 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide

1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 78860188) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
PubChem CID78860188
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C20H19FN4O/c21-17-4-1-3-16(11-17)20(9-2-10-20)19(26)24-18-7-5-15(6-8-18)12-25-14-22-13-23-25/h1,3-8,11,13-14H,2,9-10,12H2,(H,24,26)
InChIKeyPYPIGARKBOTRGL-UHFFFAOYSA-N
XLogP3.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide (CID 78860188) is 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide is O=C(Nc1ccc(Cn2cncn2)cc1)C1(c2cccc(F)c2)CCC1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is PYPIGARKBOTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c21-17-4-1-3-16(11-17)20(9-2-10-20)19(26)24-18-7-5-15(6-8-18)12-25-14-22-13-23-25/h1,3-8,11,13-14H,2,9-10,12H2,(H,24,26).
What are the key properties of 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide?
1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 350.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 78860188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).