1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine

C25H27ClF4N4 — CID 22649633

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(C)n(-c2ccc(C(F)(F)F)cc2Cl)n1)C(CC1CC1)c1ccc(C)c(F)c1
InChIInChI=1S/C25H27ClF4N4/c1-4-11-33(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-31-16(3)34(32-24)22-10-9-19(14-20(22)26)25(28,29)30/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3
InChIKeyWCZWLULAILAQQZ-UHFFFAOYSA-N
MW494.96 g/mol
LogP7.45
Rot. Bonds8

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine

1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 22649633) has the molecular formula C25H27ClF4N4 and a molecular weight of 494.96 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID22649633
Molecular FormulaC25H27ClF4N4
Molecular Weight494.96 g/mol
Exact Mass494.19
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(C)n(-c2ccc(C(F)(F)F)cc2Cl)n1)C(CC1CC1)c1ccc(C)c(F)c1
InChIInChI=1S/C25H27ClF4N4/c1-4-11-33(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-31-16(3)34(32-24)22-10-9-19(14-20(22)26)25(28,29)30/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3
InChIKeyWCZWLULAILAQQZ-UHFFFAOYSA-N
XLogP7.45
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-N-propyl-1,2,4-triazol-3-amine
CID 9827660
N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine
CID 10118527
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 10119288
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
CID 10119289
5-cyclopropyl-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-N-propyl-1,2,4-triazol-3-amine
CID 10142918
N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine
CID 10163828
N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
CID 10163830
5-cyclopropyl-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-propyl-1,2,4-triazol-3-amine;hydrobromide
CID 10168033
5-cyclopropyl-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-propyl-1,2,4-triazol-3-amine
CID 10168034
N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
CID 10206268
N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 10280871
N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
CID 10280872

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine (CID 22649633) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(C)n(-c2ccc(C(F)(F)F)cc2Cl)n1)C(CC1CC1)c1ccc(C)c(F)c1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is WCZWLULAILAQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF4N4/c1-4-11-33(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-31-16(3)34(32-24)22-10-9-19(14-20(22)26)25(28,29)30/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 494.96 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 22649633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).