3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole

C10H18ClN3 — CID 115326961

IUPAC3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCCCC(C)C
InChIInChI=1S/C10H18ClN3/c1-8(2)6-4-5-7-14-9(3)12-13-10(14)11/h8H,4-7H2,1-3H3
InChIKeyPCJBFLPEQCXONJ-UHFFFAOYSA-N
MW215.73 g/mol
LogP3.07
Rot. Bonds5

About 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole

3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole (PubChem CID 115326961) has the molecular formula C10H18ClN3 and a molecular weight of 215.73 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole
PubChem CID115326961
Molecular FormulaC10H18ClN3
Molecular Weight215.73 g/mol
Exact Mass215.12
IUPAC Name3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCCCC(C)C
InChIInChI=1S/C10H18ClN3/c1-8(2)6-4-5-7-14-9(3)12-13-10(14)11/h8H,4-7H2,1-3H3
InChIKeyPCJBFLPEQCXONJ-UHFFFAOYSA-N
XLogP3.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole (CID 115326961) is 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole is Cc1nnc(Cl)n1CCCCC(C)C.
What is the InChIKey of 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole?
The InChIKey is PCJBFLPEQCXONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3/c1-8(2)6-4-5-7-14-9(3)12-13-10(14)11/h8H,4-7H2,1-3H3.
What are the key properties of 3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole?
3-chloro-5-methyl-4-(5-methylhexyl)-1,2,4-triazole has a molecular weight of 215.73 g/mol, XLogP of 3.07, 5 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-(5-methylhexyl)-1,2,4-triazole is sourced from PubChem (CID 115326961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).