3-prop-2-enyltriazol-3-ium-1-amine bromide

C5H9BrN4 — CID 11310245

IUPAC3-prop-2-enyltriazol-3-ium-1-amine bromide
SMILESC=CC[n+]1ccn(N)n1.[Br-]
InChIInChI=1S/C5H9N4.BrH/c1-2-3-8-4-5-9(6)7-8;/h2,4-5H,1,3H2,(H2,6,7);1H/q+1;/p-1
InChIKeyHVGKGKWHLWLYCU-UHFFFAOYSA-M
MW205.06 g/mol
LogP-3.93
Rot. Bonds2

About 3-prop-2-enyltriazol-3-ium-1-amine bromide

3-prop-2-enyltriazol-3-ium-1-amine bromide (PubChem CID 11310245) has the molecular formula C5H9BrN4 and a molecular weight of 205.06 g/mol. Its IUPAC name is 3-prop-2-enyltriazol-3-ium-1-amine bromide.

Molecular Properties

Compound Name3-prop-2-enyltriazol-3-ium-1-amine bromide
PubChem CID11310245
Molecular FormulaC5H9BrN4
Molecular Weight205.06 g/mol
Exact Mass204.00
IUPAC Name3-prop-2-enyltriazol-3-ium-1-amine bromide
SMILESC=CC[n+]1ccn(N)n1.[Br-]
InChIInChI=1S/C5H9N4.BrH/c1-2-3-8-4-5-9(6)7-8;/h2,4-5H,1,3H2,(H2,6,7);1H/q+1;/p-1
InChIKeyHVGKGKWHLWLYCU-UHFFFAOYSA-M
XLogP-3.93
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.06
LogP ≤ 5-3.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-ethyl-1,2,3-triazolium bromide
CID 11275549
1-Amino-3-n-butyl-1,2,3-triazolium bromide
CID 11298990
1-Amino-3-n-propyl-1,2,3-triazolium bromide
CID 11390134
1-Allyl-1,2,3-triazole
CID 12661201
1-Amino-3-(2-propenyl)-1,2,3-triazolium nitrate
CID 68828332
trans-3,3'-But-2-ene-1,4-diylbis(1-amino-1h-1,2,3-triazol-3-ium) dibromide
CID 132280104
3-Ethyltriazol-3-ium-1-amine
CID 11275550
3-Prop-2-enyltriazol-3-ium-1-amine
CID 11310246
3-Propyltriazol-3-ium-1-amine
CID 11390135
1-[(E)-prop-1-enyl]triazole
CID 12661202
1-[(E)-but-2-enyl]triazole
CID 17806322
1-but-3-enyl-1H-[1,2,3]triazole
CID 19068208

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyltriazol-3-ium-1-amine bromide?
The IUPAC name of 3-prop-2-enyltriazol-3-ium-1-amine bromide (CID 11310245) is 3-prop-2-enyltriazol-3-ium-1-amine bromide.
What is the SMILES notation for 3-prop-2-enyltriazol-3-ium-1-amine bromide?
The canonical SMILES for 3-prop-2-enyltriazol-3-ium-1-amine bromide is C=CC[n+]1ccn(N)n1.[Br-].
What is the InChIKey of 3-prop-2-enyltriazol-3-ium-1-amine bromide?
The InChIKey is HVGKGKWHLWLYCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N4.BrH/c1-2-3-8-4-5-9(6)7-8;/h2,4-5H,1,3H2,(H2,6,7);1H/q+1;/p-1.
What are the key properties of 3-prop-2-enyltriazol-3-ium-1-amine bromide?
3-prop-2-enyltriazol-3-ium-1-amine bromide has a molecular weight of 205.06 g/mol, XLogP of -3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyltriazol-3-ium-1-amine bromide is sourced from PubChem (CID 11310245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).