(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one

C15H15Cl2N3O3 — CID 3007657

IUPAC(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
SMILESCCC[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl2N3O3/c1-2-3-13-15(23-14(21)22-13,7-20-9-18-8-19-20)11-5-4-10(16)6-12(11)17/h4-6,8-9,13H,2-3,7H2,1H3/t13-,15-/m1/s1
InChIKeyHACNONHVDPGJDF-UKRRQHHQSA-N
MW356.21 g/mol
LogP3.82
Rot. Bonds5

About (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one

(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one (PubChem CID 3007657) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
PubChem CID3007657
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC Name(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
SMILESCCC[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl2N3O3/c1-2-3-13-15(23-14(21)22-13,7-20-9-18-8-19-20)11-5-4-10(16)6-12(11)17/h4-6,8-9,13H,2-3,7H2,1H3/t13-,15-/m1/s1
InChIKeyHACNONHVDPGJDF-UKRRQHHQSA-N
XLogP3.82
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one with MolForge

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Related Compounds

(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole
CID 88697835
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;2H-triazole
CID 66770205
1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87405820
4,5-bis(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
CID 13422749
1-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol
CID 165365570
1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole
CID 88697866
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
CID 70607270
2-[(2,4-dichlorophenyl)methyl]-5-ethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556808
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736787

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one?
The IUPAC name of (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one (CID 3007657) is (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one is CCC[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one?
The InChIKey is HACNONHVDPGJDF-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c1-2-3-13-15(23-14(21)22-13,7-20-9-18-8-19-20)11-5-4-10(16)6-12(11)17/h4-6,8-9,13H,2-3,7H2,1H3/t13-,15-/m1/s1.
What are the key properties of (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one?
(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one has a molecular weight of 356.21 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 3007657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).