3-chloro-3,4-dihydro-1,2,4-triazol-5-one

C2H2ClN3O — CID 70528952

IUPAC3-chloro-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC(Cl)N1
InChIInChI=1S/C2H2ClN3O/c3-1-4-2(7)6-5-1/h1H,(H,4,7)
InChIKeyPNFSCTSQQYZILR-UHFFFAOYSA-N
MW119.51 g/mol
LogP0.68
Rot. Bonds

About 3-chloro-3,4-dihydro-1,2,4-triazol-5-one

3-chloro-3,4-dihydro-1,2,4-triazol-5-one (PubChem CID 70528952) has the molecular formula C2H2ClN3O and a molecular weight of 119.51 g/mol. Its IUPAC name is 3-chloro-3,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-chloro-3,4-dihydro-1,2,4-triazol-5-one
PubChem CID70528952
Molecular FormulaC2H2ClN3O
Molecular Weight119.51 g/mol
Exact Mass118.99
IUPAC Name3-chloro-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC(Cl)N1
InChIInChI=1S/C2H2ClN3O/c3-1-4-2(7)6-5-1/h1H,(H,4,7)
InChIKeyPNFSCTSQQYZILR-UHFFFAOYSA-N
XLogP0.68
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.51
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-1,2,4-triazol-5-one
CID 22446592
1-(Chloromethyl)-3-diazourea
CID 129984875

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-chloro-3,4-dihydro-1,2,4-triazol-5-one (CID 70528952) is 3-chloro-3,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-chloro-3,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-chloro-3,4-dihydro-1,2,4-triazol-5-one is O=C1N=NC(Cl)N1.
What is the InChIKey of 3-chloro-3,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PNFSCTSQQYZILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2ClN3O/c3-1-4-2(7)6-5-1/h1H,(H,4,7).
What are the key properties of 3-chloro-3,4-dihydro-1,2,4-triazol-5-one?
3-chloro-3,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 119.51 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 70528952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).