5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C27H29Cl2F3N8O3 — CID 155052720

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(NCC3(O)CCCNCC3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C27H29Cl2F3N8O3/c28-18-8-6-17(7-9-18)23-37-39(25(42)38(23)14-21(41)27(30,31)32)15-22-35-24(34-16-26(43)10-3-12-33-13-11-26)40(36-22)20-5-2-1-4-19(20)29/h1-2,4-9,21,33,41,43H,3,10-16H2,(H,34,35,36)/t21-,26?/m0/s1
InChIKeyAPNRXGXKCCKDQX-GVNKFJBHSA-N
MW641.48 g/mol
LogP3.49
Rot. Bonds9

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 155052720) has the molecular formula C27H29Cl2F3N8O3 and a molecular weight of 641.48 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID155052720
Molecular FormulaC27H29Cl2F3N8O3
Molecular Weight641.48 g/mol
Exact Mass640.17
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(NCC3(O)CCCNCC3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C27H29Cl2F3N8O3/c28-18-8-6-17(7-9-18)23-37-39(25(42)38(23)14-21(41)27(30,31)32)15-22-35-24(34-16-26(43)10-3-12-33-13-11-26)40(36-22)20-5-2-1-4-19(20)29/h1-2,4-9,21,33,41,43H,3,10-16H2,(H,34,35,36)/t21-,26?/m0/s1
InChIKeyAPNRXGXKCCKDQX-GVNKFJBHSA-N
XLogP3.49
TPSA135.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.48
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 155052720) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=c1n(Cc2nc(NCC3(O)CCCNCC3)n(-c3ccccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is APNRXGXKCCKDQX-GVNKFJBHSA-N. The full InChI is InChI=1S/C27H29Cl2F3N8O3/c28-18-8-6-17(7-9-18)23-37-39(25(42)38(23)14-21(41)27(30,31)32)15-22-35-24(34-16-26(43)10-3-12-33-13-11-26)40(36-22)20-5-2-1-4-19(20)29/h1-2,4-9,21,33,41,43H,3,10-16H2,(H,34,35,36)/t21-,26?/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 641.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 155052720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).