2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride

C15H11ClF4N4O — CID 178019259

IUPAC2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
SMILESCl.Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C15H10F4N4O.ClH/c16-12-7-9(1-6-13(12)20)14-21-8-23(22-14)10-2-4-11(5-3-10)24-15(17,18)19;/h1-8H,20H2;1H
InChIKeyWCMDHJNSHOECQX-UHFFFAOYSA-N
MW374.73 g/mol
LogP3.98
Rot. Bonds3

About 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride

2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride (PubChem CID 178019259) has the molecular formula C15H11ClF4N4O and a molecular weight of 374.73 g/mol. Its IUPAC name is 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride.

Molecular Properties

Compound Name2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
PubChem CID178019259
Molecular FormulaC15H11ClF4N4O
Molecular Weight374.73 g/mol
Exact Mass374.06
IUPAC Name2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
SMILESCl.Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C15H10F4N4O.ClH/c16-12-7-9(1-6-13(12)20)14-21-8-23(22-14)10-2-4-11(5-3-10)24-15(17,18)19;/h1-8H,20H2;1H
InChIKeyWCMDHJNSHOECQX-UHFFFAOYSA-N
XLogP3.98
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.73
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 155581293
(E)-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 90412510
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
2-[[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]butanoic acid
CID 161373359
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-yn-1-amine
CID 90404304
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
CID 90412866
2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 155580349
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine
CID 170370867

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride?
The IUPAC name of 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride (CID 178019259) is 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride.
What is the SMILES notation for 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride?
The canonical SMILES for 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride is Cl.Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride?
The InChIKey is WCMDHJNSHOECQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O.ClH/c16-12-7-9(1-6-13(12)20)14-21-8-23(22-14)10-2-4-11(5-3-10)24-15(17,18)19;/h1-8H,20H2;1H.
What are the key properties of 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride?
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride has a molecular weight of 374.73 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride is sourced from PubChem (CID 178019259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).