3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole

C5H7N7O2 — CID 137128078

IUPAC3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole
SMILESCCC(N=[N+]=[N-])c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C5H7N7O2/c1-2-3(8-11-6)4-7-5(10-9-4)12(13)14/h3H,2H2,1H3,(H,7,9,10)
InChIKeyXZIHKSBLXRWGST-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.47
Rot. Bonds4

About 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole

3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole (PubChem CID 137128078) has the molecular formula C5H7N7O2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole
PubChem CID137128078
Molecular FormulaC5H7N7O2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole
SMILESCCC(N=[N+]=[N-])c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C5H7N7O2/c1-2-3(8-11-6)4-7-5(10-9-4)12(13)14/h3H,2H2,1H3,(H,7,9,10)
InChIKeyXZIHKSBLXRWGST-UHFFFAOYSA-N
XLogP1.47
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene
CID 177464039
sodium;3,5-dinitro-1H-1,2,4-triazole;hydride
CID 173200248
1-(1,3-diazidopropyl)-4-nitrobenzene
CID 11586833
4-azido-5-nitro-2H-triazole
CID 135042279
5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline
CID 97320775
(2R)-2-azido-3,3-dimethyl-1-nitrobutane
CID 122382472
3-[[di(propan-2-yl)amino]-(5-nitro-1H-1,2,4-triazol-3-yl)phosphanyl]oxypropanenitrile
CID 56624952
1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine
CID 50988205
3-azidopentane
CID 19966832
1,1,1-triazido-2,2-dinitroethane
CID 177383599
5-azido-3-ethyl-1H-1,2,4-triazole
CID 135412441
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
CID 59154797

Frequently Asked Questions

What is the IUPAC name of 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole?
The IUPAC name of 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole (CID 137128078) is 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole is CCC(N=[N+]=[N-])c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole?
The InChIKey is XZIHKSBLXRWGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N7O2/c1-2-3(8-11-6)4-7-5(10-9-4)12(13)14/h3H,2H2,1H3,(H,7,9,10).
What are the key properties of 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole?
3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole has a molecular weight of 197.16 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 137128078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).