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

C6H9ClN4O2 — CID 83102582

IUPAC3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide
SMILESCOc1n[nH]c(NC(=O)CCCl)n1
InChIInChI=1S/C6H9ClN4O2/c1-13-6-9-5(10-11-6)8-4(12)2-3-7/h2-3H2,1H3,(H2,8,9,10,11,12)
InChIKeyOGVWOWMANKGGFL-UHFFFAOYSA-N
MW204.62 g/mol
LogP0.38
Rot. Bonds4

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

3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 83102582) has the molecular formula C6H9ClN4O2 and a molecular weight of 204.62 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide
PubChem CID83102582
Molecular FormulaC6H9ClN4O2
Molecular Weight204.62 g/mol
Exact Mass204.04
IUPAC Name3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide
SMILESCOc1n[nH]c(NC(=O)CCCl)n1
InChIInChI=1S/C6H9ClN4O2/c1-13-6-9-5(10-11-6)8-4(12)2-3-7/h2-3H2,1H3,(H2,8,9,10,11,12)
InChIKeyOGVWOWMANKGGFL-UHFFFAOYSA-N
XLogP0.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 50.38
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)propanamide?
The IUPAC name of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide (CID 83102582) is 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide is COc1n[nH]c(NC(=O)CCCl)n1.
What is the InChIKey of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is OGVWOWMANKGGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O2/c1-13-6-9-5(10-11-6)8-4(12)2-3-7/h2-3H2,1H3,(H2,8,9,10,11,12).
What are the key properties of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide?
3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 204.62 g/mol, XLogP of 0.38, 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)propanamide is sourced from PubChem (CID 83102582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).