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

C13H13Cl2N3O2 — CID 736786

IUPAC1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
SMILESC[C@@]1(c2ccc(Cl)cc2Cl)OC[C@H](Cn2cncn2)O1
InChIInChI=1S/C13H13Cl2N3O2/c1-13(11-3-2-9(14)4-12(11)15)19-6-10(20-13)5-18-8-16-7-17-18/h2-4,7-8,10H,5-6H2,1H3/t10-,13+/m0/s1
InChIKeyNKCVVZUBNFITEG-GXFFZTMASA-N
MW314.17 g/mol
LogP2.87
Rot. Bonds3

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

1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole (PubChem CID 736786) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
PubChem CID736786
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
SMILESC[C@@]1(c2ccc(Cl)cc2Cl)OC[C@H](Cn2cncn2)O1
InChIInChI=1S/C13H13Cl2N3O2/c1-13(11-3-2-9(14)4-12(11)15)19-6-10(20-13)5-18-8-16-7-17-18/h2-4,7-8,10H,5-6H2,1H3/t10-,13+/m0/s1
InChIKeyNKCVVZUBNFITEG-GXFFZTMASA-N
XLogP2.87
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole with MolForge

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Related Compounds

1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736787
1-[[2-(2,5-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 11289973
[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 14872520
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3009122
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;2H-triazole
CID 66770205
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)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol
CID 165365570
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917776
1-[2-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]ethyl]-1,2,4-triazole
CID 70424591

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole (CID 736786) is 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole is C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@H](Cn2cncn2)O1.
What is the InChIKey of 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The InChIKey is NKCVVZUBNFITEG-GXFFZTMASA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-13(11-3-2-9(14)4-12(11)15)19-6-10(20-13)5-18-8-16-7-17-18/h2-4,7-8,10H,5-6H2,1H3/t10-,13+/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole has a molecular weight of 314.17 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 736786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).