nitric acid;1-prop-2-enyl-1,2,4-triazole

C5H8N4O3 — CID 12591948

IUPACnitric acid;1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cncn1.O=[N+]([O-])O
InChIInChI=1S/C5H7N3.HNO3/c1-2-3-8-5-6-4-7-8;2-1(3)4/h2,4-5H,1,3H2;(H,2,3,4)
InChIKeyGRNHWWOUXDKCII-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.12
Rot. Bonds2

About nitric acid;1-prop-2-enyl-1,2,4-triazole

nitric acid;1-prop-2-enyl-1,2,4-triazole (PubChem CID 12591948) has the molecular formula C5H8N4O3 and a molecular weight of 172.14 g/mol. Its IUPAC name is nitric acid;1-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Namenitric acid;1-prop-2-enyl-1,2,4-triazole
PubChem CID12591948
Molecular FormulaC5H8N4O3
Molecular Weight172.14 g/mol
Exact Mass172.06
IUPAC Namenitric acid;1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cncn1.O=[N+]([O-])O
InChIInChI=1S/C5H7N3.HNO3/c1-2-3-8-5-6-4-7-8;2-1(3)4/h2,4-5H,1,3H2;(H,2,3,4)
InChIKeyGRNHWWOUXDKCII-UHFFFAOYSA-N
XLogP0.12
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1H-1,2,4-Triazole, 1-(2-propenyl)-
CID 572564
4-Allyl-3-nitro-1,2,4-triazole
CID 1907920
1-Allyl-3-nitro-1H-1,2,4-triazole
CID 1931973
1-Allyl-5-nitro-1,2,4-triazole
CID 129876848
1-(Prop-2-en-1-yl)-1H-1,2,4-triazol-3-amine
CID 19833650
1-Prop-2-enyl-1,2,4-triazol-4-ium-4-amine nitrate
CID 68407804
1-Prop-2-enyl-1,2,4-triazol-4-ium-4-amine
CID 68407805
2-Prop-2-enyl-1,2,4-triazol-3-amine
CID 86084691
1-Prop-2-enyl-1,2,4-triazol-4-ium-4-amine perchlorate
CID 87441916
Nitrocyanamide;1-prop-2-enyl-1,2,4-triazol-4-ium-4-amine
CID 87441938
5-Bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole
CID 9420395
1H-1,2,4-Triazole, 3,5-dinitro-1-(2-propenyl)-
CID 12274222

Frequently Asked Questions

What is the IUPAC name of nitric acid;1-prop-2-enyl-1,2,4-triazole?
The IUPAC name of nitric acid;1-prop-2-enyl-1,2,4-triazole (CID 12591948) is nitric acid;1-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for nitric acid;1-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for nitric acid;1-prop-2-enyl-1,2,4-triazole is C=CCn1cncn1.O=[N+]([O-])O.
What is the InChIKey of nitric acid;1-prop-2-enyl-1,2,4-triazole?
The InChIKey is GRNHWWOUXDKCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3.HNO3/c1-2-3-8-5-6-4-7-8;2-1(3)4/h2,4-5H,1,3H2;(H,2,3,4).
What are the key properties of nitric acid;1-prop-2-enyl-1,2,4-triazole?
nitric acid;1-prop-2-enyl-1,2,4-triazole has a molecular weight of 172.14 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitric acid;1-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 12591948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).