4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole

C15H18ClN3O2 — CID 166365123

IUPAC4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole
SMILESCc1ccc(Cl)cc1-c1cn(CC2COC(C)(C)O2)nn1
InChIInChI=1S/C15H18ClN3O2/c1-10-4-5-11(16)6-13(10)14-8-19(18-17-14)7-12-9-20-15(2,3)21-12/h4-6,8,12H,7,9H2,1-3H3
InChIKeyDTUGHNCRWYPLTQ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.06
Rot. Bonds3

About 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole

4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole (PubChem CID 166365123) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole
PubChem CID166365123
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole
SMILESCc1ccc(Cl)cc1-c1cn(CC2COC(C)(C)O2)nn1
InChIInChI=1S/C15H18ClN3O2/c1-10-4-5-11(16)6-13(10)14-8-19(18-17-14)7-12-9-20-15(2,3)21-12/h4-6,8,12H,7,9H2,1-3H3
InChIKeyDTUGHNCRWYPLTQ-UHFFFAOYSA-N
XLogP3.06
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole (CID 166365123) is 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole is Cc1ccc(Cl)cc1-c1cn(CC2COC(C)(C)O2)nn1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole?
The InChIKey is DTUGHNCRWYPLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10-4-5-11(16)6-13(10)14-8-19(18-17-14)7-12-9-20-15(2,3)21-12/h4-6,8,12H,7,9H2,1-3H3.
What are the key properties of 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole?
4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole has a molecular weight of 307.78 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole is sourced from PubChem (CID 166365123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).