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

C14H16ClN3O — CID 13235828

IUPAC1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC1COC(Cn2cncn2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClN3O/c1-11-6-14(19-7-11,8-18-10-16-9-17-18)12-2-4-13(15)5-3-12/h2-5,9-11H,6-8H2,1H3
InChIKeyWFPQFTPLQQZKCP-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.88
Rot. Bonds3

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

1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 13235828) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID13235828
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC1COC(Cn2cncn2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClN3O/c1-11-6-14(19-7-11,8-18-10-16-9-17-18)12-2-4-13(15)5-3-12/h2-5,9-11H,6-8H2,1H3
InChIKeyWFPQFTPLQQZKCP-UHFFFAOYSA-N
XLogP2.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
4-chlorobenzenesulfonic acid;[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol
CID 87639214
3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14200000
1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
CID 10472909
1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole
CID 15008607
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
CID 139744425
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole (CID 13235828) is 1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole is CC1COC(Cn2cncn2)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is WFPQFTPLQQZKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-11-6-14(19-7-11,8-18-10-16-9-17-18)12-2-4-13(15)5-3-12/h2-5,9-11H,6-8H2,1H3.
What are the key properties of 1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 277.76 g/mol, XLogP of 2.88, 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-methyloxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 13235828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).