2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide

C25H23FN4O2 — CID 3368947

IUPAC2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccccc3F)cc2)cc1
InChIInChI=1S/C25H23FN4O2/c1-16(2)32-25-28-23(18-10-8-17(3)9-11-18)30(29-25)20-14-12-19(13-15-20)27-24(31)21-6-4-5-7-22(21)26/h4-16H,1-3H3,(H,27,31)
InChIKeyPHOPCBZDCFMMSS-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.42
Rot. Bonds6

About 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide

2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 3368947) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID3368947
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccccc3F)cc2)cc1
InChIInChI=1S/C25H23FN4O2/c1-16(2)32-25-28-23(18-10-8-17(3)9-11-18)30(29-25)20-14-12-19(13-15-20)27-24(31)21-6-4-5-7-22(21)26/h4-16H,1-3H3,(H,27,31)
InChIKeyPHOPCBZDCFMMSS-UHFFFAOYSA-N
XLogP5.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777365
2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777323
N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 4252736
N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 1026778
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327
2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46124548
2,4-dichloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777288
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665161
2-fluoro-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 759350
2-fluoro-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 577368
4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665230
[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013284

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (CID 3368947) is 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is Cc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3ccccc3F)cc2)cc1.
What is the InChIKey of 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is PHOPCBZDCFMMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-16(2)32-25-28-23(18-10-8-17(3)9-11-18)30(29-25)20-14-12-19(13-15-20)27-24(31)21-6-4-5-7-22(21)26/h4-16H,1-3H3,(H,27,31).
What are the key properties of 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 430.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 3368947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).