N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide

C25H23FN4O2 — CID 4252736

IUPACN-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(F)c2)cc1
InChIInChI=1S/C25H23FN4O2/c1-16(2)32-25-28-23(18-8-6-9-19(26)15-18)30(29-25)21-13-11-20(12-14-21)27-24(31)22-10-5-4-7-17(22)3/h4-16H,1-3H3,(H,27,31)
InChIKeyOMXGJSSAPQVEIP-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.42
Rot. Bonds6

About N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide

N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide (PubChem CID 4252736) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
PubChem CID4252736
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC NameN-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(F)c2)cc1
InChIInChI=1S/C25H23FN4O2/c1-16(2)32-25-28-23(18-8-6-9-19(26)15-18)30(29-25)21-13-11-20(12-14-21)27-24(31)22-10-5-4-7-17(22)3/h4-16H,1-3H3,(H,27,31)
InChIKeyOMXGJSSAPQVEIP-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

1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
CID 42777466
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-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3368947
N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 5069001
2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46124548
(2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol
CID 93177067
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459
N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
CID 42777391
3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42809874
4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777385
4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778395
4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665230

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide (CID 4252736) is N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(F)c2)cc1.
What is the InChIKey of N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide?
The InChIKey is OMXGJSSAPQVEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-16(2)32-25-28-23(18-8-6-9-19(26)15-18)30(29-25)21-13-11-20(12-14-21)27-24(31)22-10-5-4-7-17(22)3/h4-16H,1-3H3,(H,27,31).
What are the key properties of N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide?
N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide 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 N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 4252736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).