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

C8H13ClN4O2 — CID 83101437

IUPAC3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide
SMILESCOc1n[nH]c(NC(=O)C(C)(C)CCl)n1
InChIInChI=1S/C8H13ClN4O2/c1-8(2,4-9)5(14)10-6-11-7(15-3)13-12-6/h4H2,1-3H3,(H2,10,11,12,13,14)
InChIKeyIRWMSPBERAAYDO-UHFFFAOYSA-N
MW232.67 g/mol
LogP1.02
Rot. Bonds4

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

3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide (PubChem CID 83101437) has the molecular formula C8H13ClN4O2 and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide
PubChem CID83101437
Molecular FormulaC8H13ClN4O2
Molecular Weight232.67 g/mol
Exact Mass232.07
IUPAC Name3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide
SMILESCOc1n[nH]c(NC(=O)C(C)(C)CCl)n1
InChIInChI=1S/C8H13ClN4O2/c1-8(2,4-9)5(14)10-6-11-7(15-3)13-12-6/h4H2,1-3H3,(H2,10,11,12,13,14)
InChIKeyIRWMSPBERAAYDO-UHFFFAOYSA-N
XLogP1.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.02
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)-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide (CID 83101437) is 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide is COc1n[nH]c(NC(=O)C(C)(C)CCl)n1.
What is the InChIKey of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide?
The InChIKey is IRWMSPBERAAYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2/c1-8(2,4-9)5(14)10-6-11-7(15-3)13-12-6/h4H2,1-3H3,(H2,10,11,12,13,14).
What are the key properties of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide?
3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropanamide has a molecular weight of 232.67 g/mol, XLogP of 1.02, 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)-2,2-dimethylpropanamide is sourced from PubChem (CID 83101437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).