3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole

C13H16ClN3O — CID 113301405

IUPAC3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1COc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-10(2)7-17-9-15-16-13(17)8-18-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeySSNSWHPVMLWZQB-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.17
Rot. Bonds5

About 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole

3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 113301405) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID113301405
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1COc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-10(2)7-17-9-15-16-13(17)8-18-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeySSNSWHPVMLWZQB-UHFFFAOYSA-N
XLogP3.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395591
3-[(2,6-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 113301450
5-chloro-3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117257005
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 47094897
4-[(3-chlorophenoxy)methyl]-2-methyl-1-propan-2-ylimidazole
CID 117191931
3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395643
3-[(3-chlorophenoxy)methyl]-1-methylpyrazol-5-amine
CID 82083972
1-[2-(3-chlorophenoxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699558
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
CID 141189707
3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 117257411
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 113301405) is 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1COc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is SSNSWHPVMLWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-10(2)7-17-9-15-16-13(17)8-18-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 265.74 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 113301405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).