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

C7H13N5O3 — CID 60911838

IUPAC1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESCCNCC(O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H13N5O3/c1-2-8-3-6(13)4-11-5-9-7(10-11)12(14)15/h5-6,8,13H,2-4H2,1H3
InChIKeyORVGJPSJEVXMAR-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.84
Rot. Bonds6

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

1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 60911838) has the molecular formula C7H13N5O3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID60911838
Molecular FormulaC7H13N5O3
Molecular Weight215.21 g/mol
Exact Mass215.10
IUPAC Name1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
SMILESCCNCC(O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H13N5O3/c1-2-8-3-6(13)4-11-5-9-7(10-11)12(14)15/h5-6,8,13H,2-4H2,1H3
InChIKeyORVGJPSJEVXMAR-UHFFFAOYSA-N
XLogP-0.84
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-bromoethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 14621564
1-chloro-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 3332959
(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
2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 61387904
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-(3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61177751
1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 109412266
1-(4-bromo-3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61175285
N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 15077073

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol (CID 60911838) is 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is CCNCC(O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is ORVGJPSJEVXMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O3/c1-2-8-3-6(13)4-11-5-9-7(10-11)12(14)15/h5-6,8,13H,2-4H2,1H3.
What are the key properties of 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol?
1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 215.21 g/mol, XLogP of -0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 60911838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).