4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide

C7H11ClN4O2 — CID 83102349

IUPAC4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide
SMILESCOc1n[nH]c(NC(=O)CCCCl)n1
InChIInChI=1S/C7H11ClN4O2/c1-14-7-10-6(11-12-7)9-5(13)3-2-4-8/h2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyWSSCCXHLPMQLRA-UHFFFAOYSA-N
MW218.64 g/mol
LogP0.77
Rot. Bonds5

About 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide

4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 83102349) has the molecular formula C7H11ClN4O2 and a molecular weight of 218.64 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide
PubChem CID83102349
Molecular FormulaC7H11ClN4O2
Molecular Weight218.64 g/mol
Exact Mass218.06
IUPAC Name4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide
SMILESCOc1n[nH]c(NC(=O)CCCCl)n1
InChIInChI=1S/C7H11ClN4O2/c1-14-7-10-6(11-12-7)9-5(13)3-2-4-8/h2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyWSSCCXHLPMQLRA-UHFFFAOYSA-N
XLogP0.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide (CID 83102349) is 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide is COc1n[nH]c(NC(=O)CCCCl)n1.
What is the InChIKey of 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is WSSCCXHLPMQLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O2/c1-14-7-10-6(11-12-7)9-5(13)3-2-4-8/h2-4H2,1H3,(H2,9,10,11,12,13).
What are the key properties of 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide?
4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 218.64 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 83102349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).