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

C6H10N4O3 — CID 60912463

IUPAC1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H10N4O3/c1-2-5(11)3-9-4-7-6(8-9)10(12)13/h4-5,11H,2-3H2,1H3
InChIKeyRULQMHXPKAMMLF-UHFFFAOYSA-N
MW186.17 g/mol
LogP-0.04
Rot. Bonds4

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

1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 60912463) has the molecular formula C6H10N4O3 and a molecular weight of 186.17 g/mol. Its IUPAC name is 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol
PubChem CID60912463
Molecular FormulaC6H10N4O3
Molecular Weight186.17 g/mol
Exact Mass186.08
IUPAC Name1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H10N4O3/c1-2-5(11)3-9-4-7-6(8-9)10(12)13/h4-5,11H,2-3H2,1H3
InChIKeyRULQMHXPKAMMLF-UHFFFAOYSA-N
XLogP-0.04
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-0.04
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-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
(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 7335543
1-(4-methylpiperidin-1-yl)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 109412263
1-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 14621564
1-(3-nitro-1,2,4-triazol-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 109412235
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 109412266
trimethyl-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]silane
CID 175761676
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 15077073
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol (CID 60912463) is 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol is CCC(O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is RULQMHXPKAMMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O3/c1-2-5(11)3-9-4-7-6(8-9)10(12)13/h4-5,11H,2-3H2,1H3.
What are the key properties of 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol?
1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 186.17 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 60912463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).