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

C24H27Cl2FN4O — CID 10118527

IUPACN-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(COC)n(-c2ccc(Cl)cc2Cl)n1)C(CC1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H27Cl2FN4O/c1-3-12-30(22(13-16-4-5-16)17-6-9-19(27)10-7-17)24-28-23(15-32-2)31(29-24)21-11-8-18(25)14-20(21)26/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3
InChIKeyIKLWXAJWBBMPCV-UHFFFAOYSA-N
MW477.41 g/mol
LogP6.62
Rot. Bonds10

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

N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10118527) has the molecular formula C24H27Cl2FN4O and a molecular weight of 477.41 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine
PubChem CID10118527
Molecular FormulaC24H27Cl2FN4O
Molecular Weight477.41 g/mol
Exact Mass476.15
IUPAC NameN-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(COC)n(-c2ccc(Cl)cc2Cl)n1)C(CC1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H27Cl2FN4O/c1-3-12-30(22(13-16-4-5-16)17-6-9-19(27)10-7-17)24-28-23(15-32-2)31(29-24)21-11-8-18(25)14-20(21)26/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3
InChIKeyIKLWXAJWBBMPCV-UHFFFAOYSA-N
XLogP6.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine (CID 10118527) is N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(COC)n(-c2ccc(Cl)cc2Cl)n1)C(CC1CC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is IKLWXAJWBBMPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4O/c1-3-12-30(22(13-16-4-5-16)17-6-9-19(27)10-7-17)24-28-23(15-32-2)31(29-24)21-11-8-18(25)14-20(21)26/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3.
What are the key properties of N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine?
N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 477.41 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10118527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).