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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Related Compounds

5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-2-fluoro-3-methylpyridine
CID 167892540
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole
CID 134146012
5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103842932
4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline
CID 82369736
bis(4-chlorophenyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phosphane
CID 145039317
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3009122
5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine
CID 164858354
1-[[2-(2,5-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 11289973
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736787
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736786
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole
CID 76809256

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).