1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole

C15H18ClN3O — CID 13235855

IUPAC1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC1(C)COC(Cn2cncn2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClN3O/c1-14(2)7-15(20-9-14,8-19-11-17-10-18-19)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyMQRHEDOAEMZEBK-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.27
Rot. Bonds3

About 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 13235855) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID13235855
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC1(C)COC(Cn2cncn2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClN3O/c1-14(2)7-15(20-9-14,8-19-11-17-10-18-19)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyMQRHEDOAEMZEBK-UHFFFAOYSA-N
XLogP3.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
CID 70536416
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
CID 139744425
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 75201575
1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
CID 10472909
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
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736786
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole (CID 13235855) is 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole is CC1(C)COC(Cn2cncn2)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is MQRHEDOAEMZEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-14(2)7-15(20-9-14,8-19-11-17-10-18-19)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 291.78 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 13235855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).