4-butyl-3-chloro-1,2,4-triazole

C6H10ClN3 — CID 63383815

IUPAC4-butyl-3-chloro-1,2,4-triazole
SMILESCCCCn1cnnc1Cl
InChIInChI=1S/C6H10ClN3/c1-2-3-4-10-5-8-9-6(10)7/h5H,2-4H2,1H3
InChIKeyWFZBDSXBZUPIDH-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.73
Rot. Bonds3

About 4-butyl-3-chloro-1,2,4-triazole

4-butyl-3-chloro-1,2,4-triazole (PubChem CID 63383815) has the molecular formula C6H10ClN3 and a molecular weight of 159.62 g/mol. Its IUPAC name is 4-butyl-3-chloro-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-chloro-1,2,4-triazole
PubChem CID63383815
Molecular FormulaC6H10ClN3
Molecular Weight159.62 g/mol
Exact Mass159.06
IUPAC Name4-butyl-3-chloro-1,2,4-triazole
SMILESCCCCn1cnnc1Cl
InChIInChI=1S/C6H10ClN3/c1-2-3-4-10-5-8-9-6(10)7/h5H,2-4H2,1H3
InChIKeyWFZBDSXBZUPIDH-UHFFFAOYSA-N
XLogP1.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-chloro-1,2,4-triazole?
The IUPAC name of 4-butyl-3-chloro-1,2,4-triazole (CID 63383815) is 4-butyl-3-chloro-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-chloro-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-chloro-1,2,4-triazole is CCCCn1cnnc1Cl.
What is the InChIKey of 4-butyl-3-chloro-1,2,4-triazole?
The InChIKey is WFZBDSXBZUPIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3/c1-2-3-4-10-5-8-9-6(10)7/h5H,2-4H2,1H3.
What are the key properties of 4-butyl-3-chloro-1,2,4-triazole?
4-butyl-3-chloro-1,2,4-triazole has a molecular weight of 159.62 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-chloro-1,2,4-triazole is sourced from PubChem (CID 63383815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).