3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide

C7H11ClN4O — CID 63665210

IUPAC3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(C)(CCl)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H11ClN4O/c1-7(2,3-8)5(13)11-6-9-4-10-12-6/h4H,3H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyADTILKIHNGTGMS-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.01
Rot. Bonds3

About 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide

3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 63665210) has the molecular formula C7H11ClN4O and a molecular weight of 202.64 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID63665210
Molecular FormulaC7H11ClN4O
Molecular Weight202.64 g/mol
Exact Mass202.06
IUPAC Name3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(C)(CCl)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H11ClN4O/c1-7(2,3-8)5(13)11-6-9-4-10-12-6/h4H,3H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyADTILKIHNGTGMS-UHFFFAOYSA-N
XLogP1.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 63665210) is 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide is CC(C)(CCl)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is ADTILKIHNGTGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O/c1-7(2,3-8)5(13)11-6-9-4-10-12-6/h4H,3H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 202.64 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 63665210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).