3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

C8H13ClN4O — CID 106282499

IUPAC3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCC(CCl)C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H13ClN4O/c1-5(3-9)8(14)12-6(2)7-10-4-11-13-7/h4-6H,3H2,1-2H3,(H,12,14)(H,10,11,13)
InChIKeyPCBWQERZBYWYBT-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.86
Rot. Bonds4

About 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 106282499) has the molecular formula C8H13ClN4O and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID106282499
Molecular FormulaC8H13ClN4O
Molecular Weight216.67 g/mol
Exact Mass216.08
IUPAC Name3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCC(CCl)C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H13ClN4O/c1-5(3-9)8(14)12-6(2)7-10-4-11-13-7/h4-6H,3H2,1-2H3,(H,12,14)(H,10,11,13)
InChIKeyPCBWQERZBYWYBT-UHFFFAOYSA-N
XLogP0.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282578
(2R)-2-amino-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282665
2-(carbamoylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725995
3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106211094
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
CID 103846656
1-cyclopropyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103912459
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide
CID 106741649
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
2-amino-4-methylsulfonyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 103827821
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 106282499) is 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is CC(CCl)C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is PCBWQERZBYWYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O/c1-5(3-9)8(14)12-6(2)7-10-4-11-13-7/h4-6H,3H2,1-2H3,(H,12,14)(H,10,11,13).
What are the key properties of 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 216.67 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 106282499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).