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

C9H15ClN4O — CID 80682330

IUPAC3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCC(CCl)C(=O)NCCc1ncn(C)n1
InChIInChI=1S/C9H15ClN4O/c1-7(5-10)9(15)11-4-3-8-12-6-14(2)13-8/h6-7H,3-5H2,1-2H3,(H,11,15)
InChIKeyBMUOHWJPXAIHTR-UHFFFAOYSA-N
MW230.70 g/mol
LogP0.35
Rot. Bonds5

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

3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 80682330) has the molecular formula C9H15ClN4O and a molecular weight of 230.70 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID80682330
Molecular FormulaC9H15ClN4O
Molecular Weight230.70 g/mol
Exact Mass230.09
IUPAC Name3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCC(CCl)C(=O)NCCc1ncn(C)n1
InChIInChI=1S/C9H15ClN4O/c1-7(5-10)9(15)11-4-3-8-12-6-14(2)13-8/h6-7H,3-5H2,1-2H3,(H,11,15)
InChIKeyBMUOHWJPXAIHTR-UHFFFAOYSA-N
XLogP0.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
CID 80689665
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80683065
4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 82012877
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 103797782
3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid
CID 116537348
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
CID 80686448
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
3-amino-2-methoxy-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 106113202
3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
CID 103258027

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 80682330) is 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is CC(CCl)C(=O)NCCc1ncn(C)n1.
What is the InChIKey of 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is BMUOHWJPXAIHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O/c1-7(5-10)9(15)11-4-3-8-12-6-14(2)13-8/h6-7H,3-5H2,1-2H3,(H,11,15).
What are the key properties of 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 230.70 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 80682330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).