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

C13H24ClN3 — CID 55185328

IUPAC3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole
SMILESCCCCCCC(C)n1c(Cl)nnc1CCC
InChIInChI=1S/C13H24ClN3/c1-4-6-7-8-10-11(3)17-12(9-5-2)15-16-13(17)14/h11H,4-10H2,1-3H3
InChIKeyWEQFGRIMEVRRLQ-UHFFFAOYSA-N
MW257.81 g/mol
LogP4.42
Rot. Bonds8

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

3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole (PubChem CID 55185328) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole
PubChem CID55185328
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole
SMILESCCCCCCC(C)n1c(Cl)nnc1CCC
InChIInChI=1S/C13H24ClN3/c1-4-6-7-8-10-11(3)17-12(9-5-2)15-16-13(17)14/h11H,4-10H2,1-3H3
InChIKeyWEQFGRIMEVRRLQ-UHFFFAOYSA-N
XLogP4.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 54.42
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

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CID 115522358
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CID 18721219
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole (CID 55185328) is 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole is CCCCCCC(C)n1c(Cl)nnc1CCC.
What is the InChIKey of 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole?
The InChIKey is WEQFGRIMEVRRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-4-6-7-8-10-11(3)17-12(9-5-2)15-16-13(17)14/h11H,4-10H2,1-3H3.
What are the key properties of 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole?
3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole has a molecular weight of 257.81 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-octan-2-yl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 55185328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).