3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole

C14H18ClN3O — CID 83968081

IUPAC3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1cccc(-n2c(CCl)nnc2CC(C)C)c1
InChIInChI=1S/C14H18ClN3O/c1-10(2)7-13-16-17-14(9-15)18(13)11-5-4-6-12(8-11)19-3/h4-6,8,10H,7,9H2,1-3H3
InChIKeyPYDAURMLUFWJBR-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.21
Rot. Bonds5

About 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole

3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole (PubChem CID 83968081) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
PubChem CID83968081
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1cccc(-n2c(CCl)nnc2CC(C)C)c1
InChIInChI=1S/C14H18ClN3O/c1-10(2)7-13-16-17-14(9-15)18(13)11-5-4-6-12(8-11)19-3/h4-6,8,10H,7,9H2,1-3H3
InChIKeyPYDAURMLUFWJBR-UHFFFAOYSA-N
XLogP3.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968086
3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968209
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
CID 83968202
2-(chloromethyl)-4,6-difluoro-1-(3-methoxyphenyl)benzimidazole
CID 115509147
6-chloro-2-(chloromethyl)-1-(3-methoxyphenyl)benzimidazole
CID 115470981
1-[5-(chloromethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83967981
1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid
CID 125457269
3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
CID 83968053
7-methoxy-3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117143112
6-bromo-2-(chloromethyl)-3-(3-methoxyphenyl)imidazo[4,5-b]pyridine
CID 79301892
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole (CID 83968081) is 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole is COc1cccc(-n2c(CCl)nnc2CC(C)C)c1.
What is the InChIKey of 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is PYDAURMLUFWJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10(2)7-13-16-17-14(9-15)18(13)11-5-4-6-12(8-11)19-3/h4-6,8,10H,7,9H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 279.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 83968081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).