3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole

C11H20ClN3 — CID 63385652

IUPAC3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole
SMILESCCCCCCC(C)n1c(C)nnc1Cl
InChIInChI=1S/C11H20ClN3/c1-4-5-6-7-8-9(2)15-10(3)13-14-11(15)12/h9H,4-8H2,1-3H3
InChIKeyHJYLCXAINAGVHQ-UHFFFAOYSA-N
MW229.75 g/mol
LogP3.77
Rot. Bonds6

About 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole

3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole (PubChem CID 63385652) has the molecular formula C11H20ClN3 and a molecular weight of 229.75 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole
PubChem CID63385652
Molecular FormulaC11H20ClN3
Molecular Weight229.75 g/mol
Exact Mass229.13
IUPAC Name3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole
SMILESCCCCCCC(C)n1c(C)nnc1Cl
InChIInChI=1S/C11H20ClN3/c1-4-5-6-7-8-9(2)15-10(3)13-14-11(15)12/h9H,4-8H2,1-3H3
InChIKeyHJYLCXAINAGVHQ-UHFFFAOYSA-N
XLogP3.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hexan-2-yl-5-propan-2-yl-1,2,4-triazole
CID 63385191
ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate
CID 83233445
1-heptan-2-yl-2,5-dimethylpyrrole
CID 63404385
3-chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole
CID 63927365
3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole
CID 115326961
4-chloro-1-octan-2-ylbenzimidazol-2-amine
CID 104836976
2-nonan-2-yl-5-propyltetrazole
CID 177419840
1-nonan-2-ylpyrazole
CID 121348533
4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole
CID 156518632
2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid
CID 61478439
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
CID 63549544

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole (CID 63385652) is 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole is CCCCCCC(C)n1c(C)nnc1Cl.
What is the InChIKey of 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole?
The InChIKey is HJYLCXAINAGVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3/c1-4-5-6-7-8-9(2)15-10(3)13-14-11(15)12/h9H,4-8H2,1-3H3.
What are the key properties of 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole?
3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole has a molecular weight of 229.75 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63385652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).