3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one

C4H7ClN4O2 — CID 175516146

IUPAC3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C(O)CNCl)[nH]1
InChIInChI=1S/C4H7ClN4O2/c5-6-1-2(10)3-7-4(11)9-8-3/h2,6,10H,1H2,(H2,7,8,9,11)
InChIKeyUBSQLZOXLYGKMS-UHFFFAOYSA-N
MW178.58 g/mol
LogP-1.13
Rot. Bonds3

About 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175516146) has the molecular formula C4H7ClN4O2 and a molecular weight of 178.58 g/mol. Its IUPAC name is 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175516146
Molecular FormulaC4H7ClN4O2
Molecular Weight178.58 g/mol
Exact Mass178.03
IUPAC Name3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C(O)CNCl)[nH]1
InChIInChI=1S/C4H7ClN4O2/c5-6-1-2(10)3-7-4(11)9-8-3/h2,6,10H,1H2,(H2,7,8,9,11)
InChIKeyUBSQLZOXLYGKMS-UHFFFAOYSA-N
XLogP-1.13
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.58
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175516146) is 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(C(O)CNCl)[nH]1.
What is the InChIKey of 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UBSQLZOXLYGKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN4O2/c5-6-1-2(10)3-7-4(11)9-8-3/h2,6,10H,1H2,(H2,7,8,9,11).
What are the key properties of 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 178.58 g/mol, XLogP of -1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloroamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175516146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).