1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole

C18H15Cl2N3O2 — CID 3007670

IUPAC1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
SMILESClc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H15Cl2N3O2/c19-14-6-7-15(16(20)8-14)17-18(25-12-24-17,9-23-11-21-10-22-23)13-4-2-1-3-5-13/h1-8,10-11,17H,9,12H2/t17-,18-/m1/s1
InChIKeyRSXFIHZFPZTPPO-QZTJIDSGSA-N
MW376.24 g/mol
LogP4.23
Rot. Bonds4

About 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole

1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole (PubChem CID 3007670) has the molecular formula C18H15Cl2N3O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
PubChem CID3007670
Molecular FormulaC18H15Cl2N3O2
Molecular Weight376.24 g/mol
Exact Mass375.05
IUPAC Name1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
SMILESClc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H15Cl2N3O2/c19-14-6-7-15(16(20)8-14)17-18(25-12-24-17,9-23-11-21-10-22-23)13-4-2-1-3-5-13/h1-8,10-11,17H,9,12H2/t17-,18-/m1/s1
InChIKeyRSXFIHZFPZTPPO-QZTJIDSGSA-N
XLogP4.23
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87405820
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole
CID 156783536
4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
CID 13422749
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 67814442
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
CID 10472909
1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 143598267
(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
CID 3007657
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
CID 70607270

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole (CID 3007670) is 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole is Clc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The InChIKey is RSXFIHZFPZTPPO-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2/c19-14-6-7-15(16(20)8-14)17-18(25-12-24-17,9-23-11-21-10-22-23)13-4-2-1-3-5-13/h1-8,10-11,17H,9,12H2/t17-,18-/m1/s1.
What are the key properties of 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole has a molecular weight of 376.24 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 3007670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).