1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole

C15H18ClN3O2 — CID 21148987

IUPAC1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
SMILESCC(C)[C@@H]1OCO[C@]1(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-11(2)14-15(21-10-20-14,7-19-9-17-8-18-19)12-3-5-13(16)6-4-12/h3-6,8-9,11,14H,7,10H2,1-2H3/t14-,15+/m0/s1
InChIKeyNNKPYLLWOOXAAS-LSDHHAIUSA-N
MW307.78 g/mol
LogP2.86
Rot. Bonds4

About 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole

1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole (PubChem CID 21148987) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
PubChem CID21148987
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
SMILESCC(C)[C@@H]1OCO[C@]1(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-11(2)14-15(21-10-20-14,7-19-9-17-8-18-19)12-3-5-13(16)6-4-12/h3-6,8-9,11,14H,7,10H2,1-2H3/t14-,15+/m0/s1
InChIKeyNNKPYLLWOOXAAS-LSDHHAIUSA-N
XLogP2.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3007670
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235855
1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
CID 70536416
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole
CID 15008607
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
CID 10472909
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
CID 139744425
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 67814442

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole (CID 21148987) is 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole is CC(C)[C@@H]1OCO[C@]1(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The InChIKey is NNKPYLLWOOXAAS-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-11(2)14-15(21-10-20-14,7-19-9-17-8-18-19)12-3-5-13(16)6-4-12/h3-6,8-9,11,14H,7,10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole has a molecular weight of 307.78 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 21148987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).