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

C7H11ClN4O2 — CID 83102703

IUPAC3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide
SMILESCOc1n[nH]c(NC(=O)C(C)CCl)n1
InChIInChI=1S/C7H11ClN4O2/c1-4(3-8)5(13)9-6-10-7(14-2)12-11-6/h4H,3H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyXVYHHRPDXLVMLO-UHFFFAOYSA-N
MW218.64 g/mol
LogP0.63
Rot. Bonds4

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

3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide (PubChem CID 83102703) has the molecular formula C7H11ClN4O2 and a molecular weight of 218.64 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide
PubChem CID83102703
Molecular FormulaC7H11ClN4O2
Molecular Weight218.64 g/mol
Exact Mass218.06
IUPAC Name3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide
SMILESCOc1n[nH]c(NC(=O)C(C)CCl)n1
InChIInChI=1S/C7H11ClN4O2/c1-4(3-8)5(13)9-6-10-7(14-2)12-11-6/h4H,3H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyXVYHHRPDXLVMLO-UHFFFAOYSA-N
XLogP0.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 50.63
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 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide?
The IUPAC name of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide (CID 83102703) is 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide is COc1n[nH]c(NC(=O)C(C)CCl)n1.
What is the InChIKey of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide?
The InChIKey is XVYHHRPDXLVMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O2/c1-4(3-8)5(13)9-6-10-7(14-2)12-11-6/h4H,3H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide?
3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide has a molecular weight of 218.64 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylpropanamide is sourced from PubChem (CID 83102703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).