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

C17H13F5N4O — CID 155581209

IUPAC2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESCc1cc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)ccc1N
InChIInChI=1S/C17H13F5N4O/c1-10-8-11(2-7-14(10)23)15-24-9-26(25-15)12-3-5-13(6-4-12)27-17(21,22)16(18,19)20/h2-9H,23H2,1H3
InChIKeySWQYAFKLDRUPOE-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.36
Rot. Bonds4

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

2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 155581209) has the molecular formula C17H13F5N4O and a molecular weight of 384.31 g/mol. Its IUPAC name is 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID155581209
Molecular FormulaC17H13F5N4O
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESCc1cc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)ccc1N
InChIInChI=1S/C17H13F5N4O/c1-10-8-11(2-7-14(10)23)15-24-9-26(25-15)12-3-5-13(6-4-12)27-17(21,22)16(18,19)20/h2-9H,23H2,1H3
InChIKeySWQYAFKLDRUPOE-UHFFFAOYSA-N
XLogP4.36
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1-phenyl-1H-1,2,4-triazole
CID 1473122
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
1-(3,4-Dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 178295041
[1-(2,4-Dimethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-(4-trifluoromethoxy-phenyl)-amine
CID 15955022
1-(4-Methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033802
3-(4-Methoxyphenyl)-1-phenyl-1,2,4-triazole
CID 13171050
5-(4-Ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 759754
5-(4-Methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 759923

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (CID 155581209) is 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is Cc1cc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)ccc1N.
What is the InChIKey of 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is SWQYAFKLDRUPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O/c1-10-8-11(2-7-14(10)23)15-24-9-26(25-15)12-3-5-13(6-4-12)27-17(21,22)16(18,19)20/h2-9H,23H2,1H3.
What are the key properties of 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 384.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 155581209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).