1-(4-chlorobutyl)triazole

C6H10ClN3 — CID 22667148

IUPAC1-(4-chlorobutyl)triazole
SMILESClCCCCn1ccnn1
InChIInChI=1S/C6H10ClN3/c7-3-1-2-5-10-6-4-8-9-10/h4,6H,1-3,5H2
InChIKeyBSBCSDUODRFZNM-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.30
Rot. Bonds4

About 1-(4-chlorobutyl)triazole

1-(4-chlorobutyl)triazole (PubChem CID 22667148) has the molecular formula C6H10ClN3 and a molecular weight of 159.62 g/mol. Its IUPAC name is 1-(4-chlorobutyl)triazole.

Molecular Properties

Compound Name1-(4-chlorobutyl)triazole
PubChem CID22667148
Molecular FormulaC6H10ClN3
Molecular Weight159.62 g/mol
Exact Mass159.06
IUPAC Name1-(4-chlorobutyl)triazole
SMILESClCCCCn1ccnn1
InChIInChI=1S/C6H10ClN3/c7-3-1-2-5-10-6-4-8-9-10/h4,6H,1-3,5H2
InChIKeyBSBCSDUODRFZNM-UHFFFAOYSA-N
XLogP1.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)triazole?
The IUPAC name of 1-(4-chlorobutyl)triazole (CID 22667148) is 1-(4-chlorobutyl)triazole.
What is the SMILES notation for 1-(4-chlorobutyl)triazole?
The canonical SMILES for 1-(4-chlorobutyl)triazole is ClCCCCn1ccnn1.
What is the InChIKey of 1-(4-chlorobutyl)triazole?
The InChIKey is BSBCSDUODRFZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3/c7-3-1-2-5-10-6-4-8-9-10/h4,6H,1-3,5H2.
What are the key properties of 1-(4-chlorobutyl)triazole?
1-(4-chlorobutyl)triazole has a molecular weight of 159.62 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)triazole is sourced from PubChem (CID 22667148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).