N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

C16H13F3N4O — CID 66969086

IUPACN-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESCNc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H13F3N4O/c1-20-12-4-2-11(3-5-12)15-21-10-23(22-15)13-6-8-14(9-7-13)24-16(17,18)19/h2-10,20H,1H3
InChIKeyAPVGPNXVJXTGGC-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.87
Rot. Bonds4

About N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 66969086) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID66969086
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC NameN-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESCNc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H13F3N4O/c1-20-12-4-2-11(3-5-12)15-21-10-23(22-15)13-6-8-14(9-7-13)24-16(17,18)19/h2-10,20H,1H3
InChIKeyAPVGPNXVJXTGGC-UHFFFAOYSA-N
XLogP3.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (CID 66969086) is N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is CNc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is APVGPNXVJXTGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c1-20-12-4-2-11(3-5-12)15-21-10-23(22-15)13-6-8-14(9-7-13)24-16(17,18)19/h2-10,20H,1H3.
What are the key properties of N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 334.30 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 66969086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).