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

C5H9ClN4O2 — CID 175516211

IUPAC3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CC(O)CNCl)[nH]1
InChIInChI=1S/C5H9ClN4O2/c6-7-2-3(11)1-4-8-5(12)10-9-4/h3,7,11H,1-2H2,(H2,8,9,10,12)
InChIKeyIPNASEPFJBHBSX-UHFFFAOYSA-N
MW192.61 g/mol
LogP-1.26
Rot. Bonds4

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

3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175516211) has the molecular formula C5H9ClN4O2 and a molecular weight of 192.61 g/mol. Its IUPAC name is 3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175516211
Molecular FormulaC5H9ClN4O2
Molecular Weight192.61 g/mol
Exact Mass192.04
IUPAC Name3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CC(O)CNCl)[nH]1
InChIInChI=1S/C5H9ClN4O2/c6-7-2-3(11)1-4-8-5(12)10-9-4/h3,7,11H,1-2H2,(H2,8,9,10,12)
InChIKeyIPNASEPFJBHBSX-UHFFFAOYSA-N
XLogP-1.26
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.61
LogP ≤ 5-1.26
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-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175516211) is 3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CC(O)CNCl)[nH]1.
What is the InChIKey of 3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is IPNASEPFJBHBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN4O2/c6-7-2-3(11)1-4-8-5(12)10-9-4/h3,7,11H,1-2H2,(H2,8,9,10,12).
What are the key properties of 3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 192.61 g/mol, XLogP of -1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175516211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).