N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C16H13F3N4O — CID 53476182

IUPACN-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2n[nH]c(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H13F3N4O/c1-24-13-7-5-12(6-8-13)20-15-21-14(22-23-15)10-3-2-4-11(9-10)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeySQFAXQRTSNYYKV-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.24
Rot. Bonds4

About N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476182) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476182
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC NameN-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2n[nH]c(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H13F3N4O/c1-24-13-7-5-12(6-8-13)20-15-21-14(22-23-15)10-3-2-4-11(9-10)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeySQFAXQRTSNYYKV-UHFFFAOYSA-N
XLogP4.24
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476182) is N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is COc1ccc(Nc2n[nH]c(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is SQFAXQRTSNYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c1-24-13-7-5-12(6-8-13)20-15-21-14(22-23-15)10-3-2-4-11(9-10)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 334.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).