4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline

C17H16F2N4O — CID 178018239

IUPAC4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
SMILESCc1cc(-c2ncn(-c3ccc(OCC(F)F)cc3)n2)ccc1N
InChIInChI=1S/C17H16F2N4O/c1-11-8-12(2-7-15(11)20)17-21-10-23(22-17)13-3-5-14(6-4-13)24-9-16(18)19/h2-8,10,16H,9,20H2,1H3
InChIKeyASNOZFFWKMYFQX-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.47
Rot. Bonds5

About 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline

4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline (PubChem CID 178018239) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
PubChem CID178018239
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
SMILESCc1cc(-c2ncn(-c3ccc(OCC(F)F)cc3)n2)ccc1N
InChIInChI=1S/C17H16F2N4O/c1-11-8-12(2-7-15(11)20)17-21-10-23(22-17)13-3-5-14(6-4-13)24-9-16(18)19/h2-8,10,16H,9,20H2,1H3
InChIKeyASNOZFFWKMYFQX-UHFFFAOYSA-N
XLogP3.47
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.47
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

PS-13 C-11
CID 138320044
(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
CID 67608774
CID 67608774
1-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1538299
5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1H-1,2,4-triazole
CID 1473122
3-Ethyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole
CID 44437124
3-Ethyl-4-[4-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-triazole
CID 44437125
3-Ethyl-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1,2,4-triazole
CID 44437126
3-Ethyl-4-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-triazole
CID 44437127
4-[4-[(2,6-Difluorophenyl)methoxy]phenyl]-3-ethyl-1,2,4-triazole
CID 44437128
3-Ethyl-4-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-triazole
CID 44437133
1-(3,4-Dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 178295041

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline?
The IUPAC name of 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline (CID 178018239) is 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline.
What is the SMILES notation for 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline?
The canonical SMILES for 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline is Cc1cc(-c2ncn(-c3ccc(OCC(F)F)cc3)n2)ccc1N.
What is the InChIKey of 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline?
The InChIKey is ASNOZFFWKMYFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O/c1-11-8-12(2-7-15(11)20)17-21-10-23(22-17)13-3-5-14(6-4-13)24-9-16(18)19/h2-8,10,16H,9,20H2,1H3.
What are the key properties of 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline?
4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline has a molecular weight of 330.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,2-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline is sourced from PubChem (CID 178018239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).