1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole

C15H19N3O2 — CID 134145915

IUPAC1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole
SMILESCc1cccc(-c2cn(C[C@H]3COC(C)(C)O3)nn2)c1
InChIInChI=1S/C15H19N3O2/c1-11-5-4-6-12(7-11)14-9-18(17-16-14)8-13-10-19-15(2,3)20-13/h4-7,9,13H,8,10H2,1-3H3/t13-/m0/s1
InChIKeyQLDLVMKKXDKTHI-ZDUSSCGKSA-N
MW273.34 g/mol
LogP2.41
Rot. Bonds3

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

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole (PubChem CID 134145915) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole
PubChem CID134145915
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole
SMILESCc1cccc(-c2cn(C[C@H]3COC(C)(C)O3)nn2)c1
InChIInChI=1S/C15H19N3O2/c1-11-5-4-6-12(7-11)14-9-18(17-16-14)8-13-10-19-15(2,3)20-13/h4-7,9,13H,8,10H2,1-3H3/t13-/m0/s1
InChIKeyQLDLVMKKXDKTHI-ZDUSSCGKSA-N
XLogP2.41
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole?
The IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole (CID 134145915) is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole?
The canonical SMILES for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole is Cc1cccc(-c2cn(C[C@H]3COC(C)(C)O3)nn2)c1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole?
The InChIKey is QLDLVMKKXDKTHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-5-4-6-12(7-11)14-9-18(17-16-14)8-13-10-19-15(2,3)20-13/h4-7,9,13H,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole?
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole has a molecular weight of 273.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(3-methylphenyl)triazole is sourced from PubChem (CID 134145915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).