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

C8H13ClN4O2 — CID 83102583

IUPAC5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide
SMILESCOc1n[nH]c(NC(=O)CCCCCl)n1
InChIInChI=1S/C8H13ClN4O2/c1-15-8-11-7(12-13-8)10-6(14)4-2-3-5-9/h2-5H2,1H3,(H2,10,11,12,13,14)
InChIKeyRBYQKPATFFRASF-UHFFFAOYSA-N
MW232.67 g/mol
LogP1.16
Rot. Bonds6

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

5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide (PubChem CID 83102583) has the molecular formula C8H13ClN4O2 and a molecular weight of 232.67 g/mol. Its IUPAC name is 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide.

Molecular Properties

Compound Name5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide
PubChem CID83102583
Molecular FormulaC8H13ClN4O2
Molecular Weight232.67 g/mol
Exact Mass232.07
IUPAC Name5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide
SMILESCOc1n[nH]c(NC(=O)CCCCCl)n1
InChIInChI=1S/C8H13ClN4O2/c1-15-8-11-7(12-13-8)10-6(14)4-2-3-5-9/h2-5H2,1H3,(H2,10,11,12,13,14)
InChIKeyRBYQKPATFFRASF-UHFFFAOYSA-N
XLogP1.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide?
The IUPAC name of 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide (CID 83102583) is 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide.
What is the SMILES notation for 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide?
The canonical SMILES for 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide is COc1n[nH]c(NC(=O)CCCCCl)n1.
What is the InChIKey of 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide?
The InChIKey is RBYQKPATFFRASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2/c1-15-8-11-7(12-13-8)10-6(14)4-2-3-5-9/h2-5H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide?
5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide has a molecular weight of 232.67 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide is sourced from PubChem (CID 83102583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).