4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one

C18H13Cl2N3O3 — CID 13422749

IUPAC4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
SMILESO=C1OC(c2cccc(Cl)c2)C(Cn2cncn2)(c2cccc(Cl)c2)O1
InChIInChI=1S/C18H13Cl2N3O3/c19-14-5-1-3-12(7-14)16-18(26-17(24)25-16,9-23-11-21-10-22-23)13-4-2-6-15(20)8-13/h1-8,10-11,16H,9H2
InChIKeyVXUWLZQPINPMDL-UHFFFAOYSA-N
MW390.23 g/mol
LogP4.39
Rot. Bonds4

About 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one

4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one (PubChem CID 13422749) has the molecular formula C18H13Cl2N3O3 and a molecular weight of 390.23 g/mol. Its IUPAC name is 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
PubChem CID13422749
Molecular FormulaC18H13Cl2N3O3
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
SMILESO=C1OC(c2cccc(Cl)c2)C(Cn2cncn2)(c2cccc(Cl)c2)O1
InChIInChI=1S/C18H13Cl2N3O3/c19-14-5-1-3-12(7-14)16-18(26-17(24)25-16,9-23-11-21-10-22-23)13-4-2-6-15(20)8-13/h1-8,10-11,16H,9H2
InChIKeyVXUWLZQPINPMDL-UHFFFAOYSA-N
XLogP4.39
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
CID 3007657
1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3007670
1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87405820
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23729127
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
4-(3-chlorophenyl)-2-[4-(2-fluorophenyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 164626294
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
CID 139744425
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
CID 11833631
2-(3-chlorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 49159046
1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole
CID 156783536

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one (CID 13422749) is 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one is O=C1OC(c2cccc(Cl)c2)C(Cn2cncn2)(c2cccc(Cl)c2)O1.
What is the InChIKey of 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one?
The InChIKey is VXUWLZQPINPMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3/c19-14-5-1-3-12(7-14)16-18(26-17(24)25-16,9-23-11-21-10-22-23)13-4-2-6-15(20)8-13/h1-8,10-11,16H,9H2.
What are the key properties of 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one?
4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one has a molecular weight of 390.23 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 13422749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).