3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one

C4H6ClN3O — CID 58460043

IUPAC3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(CCl)n[nH]c1=O
InChIInChI=1S/C4H6ClN3O/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKeyFFJXSRWDORQRPQ-UHFFFAOYSA-N
MW147.56 g/mol
LogP-0.15
Rot. Bonds1

About 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one

3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 58460043) has the molecular formula C4H6ClN3O and a molecular weight of 147.56 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID58460043
Molecular FormulaC4H6ClN3O
Molecular Weight147.56 g/mol
Exact Mass147.02
IUPAC Name3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(CCl)n[nH]c1=O
InChIInChI=1S/C4H6ClN3O/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKeyFFJXSRWDORQRPQ-UHFFFAOYSA-N
XLogP-0.15
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.56
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
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-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 58460043) is 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(CCl)n[nH]c1=O.
What is the InChIKey of 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is FFJXSRWDORQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3O/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9).
What are the key properties of 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 147.56 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58460043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).