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

C5H9ClN4O2 — CID 175516210

IUPAC3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(O)C(NCl)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9ClN4O2/c1-2(11)3(8-6)4-7-5(12)10-9-4/h2-3,8,11H,1H3,(H2,7,9,10,12)
InChIKeyCEQURFDOOXFHAK-UHFFFAOYSA-N
MW192.61 g/mol
LogP-0.74
Rot. Bonds3

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

3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175516210) has the molecular formula C5H9ClN4O2 and a molecular weight of 192.61 g/mol. Its IUPAC name is 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175516210
Molecular FormulaC5H9ClN4O2
Molecular Weight192.61 g/mol
Exact Mass192.04
IUPAC Name3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(O)C(NCl)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9ClN4O2/c1-2(11)3(8-6)4-7-5(12)10-9-4/h2-3,8,11H,1H3,(H2,7,9,10,12)
InChIKeyCEQURFDOOXFHAK-UHFFFAOYSA-N
XLogP-0.74
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.61
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(Dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175515865
3-[3-(Chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175516211
3-(1-Amino-3-hydroxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136041567
3-(1-Amino-2-hydroxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136041623
3-(1-Amino-2-hydroxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136041632
3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136695131
3-[(1S)-3-amino-1-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136755766
3-(3-Amino-1-hydroxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136755767
3-[(1S)-1-amino-2-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854707
3-[(1R)-1-amino-2-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854708
3-(3-Amino-2-hydroxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137267575
3-(1-amino-2-methoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 137838081

Frequently Asked Questions

What is the IUPAC name of 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175516210) is 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(O)C(NCl)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CEQURFDOOXFHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN4O2/c1-2(11)3(8-6)4-7-5(12)10-9-4/h2-3,8,11H,1H3,(H2,7,9,10,12).
What are the key properties of 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 192.61 g/mol, XLogP of -0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175516210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).