4-(2H-triazol-4-yl)butanoyl chloride

C6H8ClN3O — CID 86722685

IUPAC4-(2H-triazol-4-yl)butanoyl chloride
SMILESO=C(Cl)CCCc1cn[nH]n1
InChIInChI=1S/C6H8ClN3O/c7-6(11)3-1-2-5-4-8-10-9-5/h4H,1-3H2,(H,8,9,10)
InChIKeySSTCPRWIDMJFOB-UHFFFAOYSA-N
MW173.60 g/mol
LogP0.89
Rot. Bonds4

About 4-(2H-triazol-4-yl)butanoyl chloride

4-(2H-triazol-4-yl)butanoyl chloride (PubChem CID 86722685) has the molecular formula C6H8ClN3O and a molecular weight of 173.60 g/mol. Its IUPAC name is 4-(2H-triazol-4-yl)butanoyl chloride.

Molecular Properties

Compound Name4-(2H-triazol-4-yl)butanoyl chloride
PubChem CID86722685
Molecular FormulaC6H8ClN3O
Molecular Weight173.60 g/mol
Exact Mass173.04
IUPAC Name4-(2H-triazol-4-yl)butanoyl chloride
SMILESO=C(Cl)CCCc1cn[nH]n1
InChIInChI=1S/C6H8ClN3O/c7-6(11)3-1-2-5-4-8-10-9-5/h4H,1-3H2,(H,8,9,10)
InChIKeySSTCPRWIDMJFOB-UHFFFAOYSA-N
XLogP0.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 70487170
CID 70487170
CID 70487233
CID 70487233
CID 86722701
CID 86722701
CID 86722705
CID 86722705
CID 90219359
CID 90219359
CID 157035465
CID 157035465
CID 167549411
CID 167549411
CID 167629946
CID 167629946
CID 167647743
CID 167647743
CID 176538270
CID 176538270

Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazol-4-yl)butanoyl chloride?
The IUPAC name of 4-(2H-triazol-4-yl)butanoyl chloride (CID 86722685) is 4-(2H-triazol-4-yl)butanoyl chloride.
What is the SMILES notation for 4-(2H-triazol-4-yl)butanoyl chloride?
The canonical SMILES for 4-(2H-triazol-4-yl)butanoyl chloride is O=C(Cl)CCCc1cn[nH]n1.
What is the InChIKey of 4-(2H-triazol-4-yl)butanoyl chloride?
The InChIKey is SSTCPRWIDMJFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O/c7-6(11)3-1-2-5-4-8-10-9-5/h4H,1-3H2,(H,8,9,10).
What are the key properties of 4-(2H-triazol-4-yl)butanoyl chloride?
4-(2H-triazol-4-yl)butanoyl chloride has a molecular weight of 173.60 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-yl)butanoyl chloride is sourced from PubChem (CID 86722685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).