N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine

C24H27Cl2FN4 — CID 10163828

IUPACN-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(CC)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H27Cl2FN4/c1-3-13-30(22(14-16-5-6-16)17-7-10-19(27)11-8-17)24-28-23(4-2)31(29-24)21-12-9-18(25)15-20(21)26/h7-12,15-16,22H,3-6,13-14H2,1-2H3/t22-/m0/s1
InChIKeyONQJMODFDGSLHW-QFIPXVFZSA-N
MW461.41 g/mol
LogP7.03
Rot. Bonds9

About N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine

N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10163828) has the molecular formula C24H27Cl2FN4 and a molecular weight of 461.41 g/mol. Its IUPAC name is N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID10163828
Molecular FormulaC24H27Cl2FN4
Molecular Weight461.41 g/mol
Exact Mass460.16
IUPAC NameN-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(CC)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H27Cl2FN4/c1-3-13-30(22(14-16-5-6-16)17-7-10-19(27)11-8-17)24-28-23(4-2)31(29-24)21-12-9-18(25)15-20(21)26/h7-12,15-16,22H,3-6,13-14H2,1-2H3/t22-/m0/s1
InChIKeyONQJMODFDGSLHW-QFIPXVFZSA-N
XLogP7.03
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine (CID 10163828) is N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(CC)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is ONQJMODFDGSLHW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27Cl2FN4/c1-3-13-30(22(14-16-5-6-16)17-7-10-19(27)11-8-17)24-28-23(4-2)31(29-24)21-12-9-18(25)15-20(21)26/h7-12,15-16,22H,3-6,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine?
N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 461.41 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-ethyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10163828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).