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

C23H25Cl2FN4 — CID 10206268

IUPACN-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)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(F)cc1
InChIInChI=1S/C23H25Cl2FN4/c1-3-12-29(22(13-16-4-5-16)17-6-9-19(26)10-7-17)23-27-15(2)30(28-23)21-11-8-18(24)14-20(21)25/h6-11,14,16,22H,3-5,12-13H2,1-2H3/t22-/m0/s1
InChIKeyPZOPLOJOJOVTIO-QFIPXVFZSA-N
MW447.39 g/mol
LogP6.78
Rot. Bonds8

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

N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10206268) has the molecular formula C23H25Cl2FN4 and a molecular weight of 447.39 g/mol. Its IUPAC name is N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID10206268
Molecular FormulaC23H25Cl2FN4
Molecular Weight447.39 g/mol
Exact Mass446.14
IUPAC NameN-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)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(F)cc1
InChIInChI=1S/C23H25Cl2FN4/c1-3-12-29(22(13-16-4-5-16)17-6-9-19(26)10-7-17)23-27-15(2)30(28-23)21-11-8-18(24)14-20(21)25/h6-11,14,16,22H,3-5,12-13H2,1-2H3/t22-/m0/s1
InChIKeyPZOPLOJOJOVTIO-QFIPXVFZSA-N
XLogP6.78
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 56.78
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-methyl-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-methyl-N-propyl-1,2,4-triazol-3-amine (CID 10206268) is N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-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-methyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(C)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-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is PZOPLOJOJOVTIO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25Cl2FN4/c1-3-12-29(22(13-16-4-5-16)17-6-9-19(26)10-7-17)23-27-15(2)30(28-23)21-11-8-18(24)14-20(21)25/h6-11,14,16,22H,3-5,12-13H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine?
N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 447.39 g/mol, XLogP of 6.78, 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-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10206268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).