(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

C5H8N4O3 — CID 7335543

IUPAC(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESC[C@H](O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C5H8N4O3/c1-4(10)2-8-3-6-5(7-8)9(11)12/h3-4,10H,2H2,1H3/t4-/m0/s1
InChIKeyXODOKJWNDVFKPH-BYPYZUCNSA-N
MW172.14 g/mol
LogP-0.43
Rot. Bonds3

About (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol

(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 7335543) has the molecular formula C5H8N4O3 and a molecular weight of 172.14 g/mol. Its IUPAC name is (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID7335543
Molecular FormulaC5H8N4O3
Molecular Weight172.14 g/mol
Exact Mass172.06
IUPAC Name(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESC[C@H](O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C5H8N4O3/c1-4(10)2-8-3-6-5(7-8)9(11)12/h3-4,10H,2H2,1H3/t4-/m0/s1
InChIKeyXODOKJWNDVFKPH-BYPYZUCNSA-N
XLogP-0.43
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol
CID 60912463
1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 3332959
1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 60911838
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 109412263
1-(3-nitro-1,2,4-triazol-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 109412235
1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 14621564
trimethyl-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]silane
CID 175761676
(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 106932970
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 109412266

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (CID 7335543) is (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is C[C@H](O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is XODOKJWNDVFKPH-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8N4O3/c1-4(10)2-8-3-6-5(7-8)9(11)12/h3-4,10H,2H2,1H3/t4-/m0/s1.
What are the key properties of (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 172.14 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 7335543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).