1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole

C13H15N3OS — CID 132649545

IUPAC1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole
SMILESCc1ccccc1Cn1cc(C2OCCS2)nn1
InChIInChI=1S/C13H15N3OS/c1-10-4-2-3-5-11(10)8-16-9-12(14-15-16)13-17-6-7-18-13/h2-5,9,13H,6-8H2,1H3
InChIKeyMEBJVQPBGFXETF-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.40
Rot. Bonds3

About 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole

1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole (PubChem CID 132649545) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole
PubChem CID132649545
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole
SMILESCc1ccccc1Cn1cc(C2OCCS2)nn1
InChIInChI=1S/C13H15N3OS/c1-10-4-2-3-5-11(10)8-16-9-12(14-15-16)13-17-6-7-18-13/h2-5,9,13H,6-8H2,1H3
InChIKeyMEBJVQPBGFXETF-UHFFFAOYSA-N
XLogP2.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-benzyl-2-[1-[(2-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966574
3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966029
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253
(2R)-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99966667
2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966632
(2R)-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99966302
1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-[(3R)-oxolan-3-yl]triazole
CID 97125291
5-[1-[(2-methylphenyl)methyl]triazol-4-yl]-3-propyl-1,2,4-oxadiazole
CID 56908875
N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192029
[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25449029
2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132652150
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole (CID 132649545) is 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole is Cc1ccccc1Cn1cc(C2OCCS2)nn1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole?
The InChIKey is MEBJVQPBGFXETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-10-4-2-3-5-11(10)8-16-9-12(14-15-16)13-17-6-7-18-13/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole?
1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole has a molecular weight of 261.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole is sourced from PubChem (CID 132649545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).