N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

C17H12F4N4O3 — CID 156574598

IUPACN-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESO=C(NCc1nc(-c2cc(F)ccc2O)n[nH]1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F4N4O3/c18-9-5-6-12(26)11(7-9)15-23-14(24-25-15)8-22-16(27)10-3-1-2-4-13(10)28-17(19,20)21/h1-7,26H,8H2,(H,22,27)(H,23,24,25)
InChIKeyKNSYBSFHQCCHNE-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.14
Rot. Bonds5

About N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156574598) has the molecular formula C17H12F4N4O3 and a molecular weight of 396.30 g/mol. Its IUPAC name is N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
PubChem CID156574598
Molecular FormulaC17H12F4N4O3
Molecular Weight396.30 g/mol
Exact Mass396.08
IUPAC NameN-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESO=C(NCc1nc(-c2cc(F)ccc2O)n[nH]1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F4N4O3/c18-9-5-6-12(26)11(7-9)15-23-14(24-25-15)8-22-16(27)10-3-1-2-4-13(10)28-17(19,20)21/h1-7,26H,8H2,(H,22,27)(H,23,24,25)
InChIKeyKNSYBSFHQCCHNE-UHFFFAOYSA-N
XLogP3.14
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 32460717
CID 32460717
CID 117872348
CID 117872348
CID 156565671
CID 156565671
CID 156574608
CID 156574608
CID 156574609
CID 156574609
CID 156574669
CID 156574669
CID 56781983
CID 56781983
CID 75377171
CID 75377171
CID 87052009
CID 87052009
CID 156565638
CID 156565638
CID 156565643
CID 156565643
CID 156565644
CID 156565644

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (CID 156574598) is N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is O=C(NCc1nc(-c2cc(F)ccc2O)n[nH]1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is KNSYBSFHQCCHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O3/c18-9-5-6-12(26)11(7-9)15-23-14(24-25-15)8-22-16(27)10-3-1-2-4-13(10)28-17(19,20)21/h1-7,26H,8H2,(H,22,27)(H,23,24,25).
What are the key properties of N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 396.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156574598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).