3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole

C13H16ClN3O — CID 55183467

IUPAC3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole
SMILESCOc1ccccc1Cn1c(Cl)nnc1C(C)C
InChIInChI=1S/C13H16ClN3O/c1-9(2)12-15-16-13(14)17(12)8-10-6-4-5-7-11(10)18-3/h4-7,9H,8H2,1-3H3
InChIKeyOYRNVSFHGYRJCH-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.11
Rot. Bonds4

About 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole

3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 55183467) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID55183467
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole
SMILESCOc1ccccc1Cn1c(Cl)nnc1C(C)C
InChIInChI=1S/C13H16ClN3O/c1-9(2)12-15-16-13(14)17(12)8-10-6-4-5-7-11(10)18-3/h4-7,9H,8H2,1-3H3
InChIKeyOYRNVSFHGYRJCH-UHFFFAOYSA-N
XLogP3.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 63383373
(1R)-1-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethanol
CID 755584
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43869591
1-[(2-methoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 3269315
1-[(2-methoxyphenyl)methyl]-2-methylbenzimidazole
CID 940002
2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074785
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341
1-[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 55108884
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
6-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-propan-2-ylpyrimidin-4-one
CID 114584989
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
1-(4-chloro-3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 82890179

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole (CID 55183467) is 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole is COc1ccccc1Cn1c(Cl)nnc1C(C)C.
What is the InChIKey of 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is OYRNVSFHGYRJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(2)12-15-16-13(14)17(12)8-10-6-4-5-7-11(10)18-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 265.74 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 55183467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).