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

C5H10N4O2 — CID 136695131

IUPAC3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H](O)[C@H](N)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H10N4O2/c1-2(10)3(6)4-7-5(11)9-8-4/h2-3,10H,6H2,1H3,(H2,7,8,9,11)/t2-,3+/m1/s1
InChIKeyKBQWNHUWWUOPGK-GBXIJSLDSA-N
MW158.16 g/mol
LogP-1.52
Rot. Bonds2

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

3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136695131) has the molecular formula C5H10N4O2 and a molecular weight of 158.16 g/mol. Its IUPAC name is 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136695131
Molecular FormulaC5H10N4O2
Molecular Weight158.16 g/mol
Exact Mass158.08
IUPAC Name3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H](O)[C@H](N)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H10N4O2/c1-2(10)3(6)4-7-5(11)9-8-4/h2-3,10H,6H2,1H3,(H2,7,8,9,11)/t2-,3+/m1/s1
InChIKeyKBQWNHUWWUOPGK-GBXIJSLDSA-N
XLogP-1.52
TPSA107.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(Dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175515865
N-[2-hydroxy-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]acetamide
CID 175516059
3-[1-(Chloroamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175516210
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-(1-Amino-3-methoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136185819
3-(1-Amino-2-methoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136286857
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-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854660

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136695131) is 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one is C[C@@H](O)[C@H](N)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KBQWNHUWWUOPGK-GBXIJSLDSA-N. The full InChI is InChI=1S/C5H10N4O2/c1-2(10)3(6)4-7-5(11)9-8-4/h2-3,10H,6H2,1H3,(H2,7,8,9,11)/t2-,3+/m1/s1.
What are the key properties of 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 158.16 g/mol, XLogP of -1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-amino-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136695131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).