N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide

C19H17F3N4O2 — CID 53090132

IUPACN-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2n[nH]c(CCNC(=O)c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C19H17F3N4O2/c1-28-13-8-6-12(7-9-13)17-24-16(25-26-17)10-11-23-18(27)14-4-2-3-5-15(14)19(20,21)22/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyZMUBWKAUMDHTAE-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.47
Rot. Bonds6

About N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide

N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 53090132) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide
PubChem CID53090132
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC NameN-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2n[nH]c(CCNC(=O)c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C19H17F3N4O2/c1-28-13-8-6-12(7-9-13)17-24-16(25-26-17)10-11-23-18(27)14-4-2-3-5-15(14)19(20,21)22/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyZMUBWKAUMDHTAE-UHFFFAOYSA-N
XLogP3.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide (CID 53090132) is N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide is COc1ccc(-c2n[nH]c(CCNC(=O)c3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZMUBWKAUMDHTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-28-13-8-6-12(7-9-13)17-24-16(25-26-17)10-11-23-18(27)14-4-2-3-5-15(14)19(20,21)22/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide?
N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 390.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 53090132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).