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

C24H27Cl2FN4 — CID 10163830

IUPACN-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(C)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1
InChIInChI=1S/C24H27Cl2FN4/c1-4-11-30(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-28-16(3)31(29-24)22-10-9-19(25)14-20(22)26/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3/t23-/m0/s1
InChIKeyPEHZQCHHBQZQCS-QHCPKHFHSA-N
MW461.41 g/mol
LogP7.09
Rot. Bonds8

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

N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10163830) has the molecular formula C24H27Cl2FN4 and a molecular weight of 461.41 g/mol. Its IUPAC name is N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID10163830
Molecular FormulaC24H27Cl2FN4
Molecular Weight461.41 g/mol
Exact Mass460.16
IUPAC NameN-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(C)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1
InChIInChI=1S/C24H27Cl2FN4/c1-4-11-30(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-28-16(3)31(29-24)22-10-9-19(25)14-20(22)26/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3/t23-/m0/s1
InChIKeyPEHZQCHHBQZQCS-QHCPKHFHSA-N
XLogP7.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 57.09
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-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 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) is N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(C)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1.
What is the InChIKey of N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is PEHZQCHHBQZQCS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27Cl2FN4/c1-4-11-30(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-28-16(3)31(29-24)22-10-9-19(25)14-20(22)26/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 461.41 g/mol, XLogP of 7.09, 8 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-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10163830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).