1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium

C8H16N3+ — CID 91524746

IUPAC1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium
SMILESCC[N+]1(C(C)C)N=NC=C1C
InChIInChI=1S/C8H16N3/c1-5-11(7(2)3)8(4)6-9-10-11/h6-7H,5H2,1-4H3/q+1
InChIKeyPMMBGTUKLDHJCV-UHFFFAOYSA-N
MW154.24 g/mol
LogP2.47
Rot. Bonds2

About 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium

1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium (PubChem CID 91524746) has the molecular formula C8H16N3+ and a molecular weight of 154.24 g/mol. Its IUPAC name is 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium.

Molecular Properties

Compound Name1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium
PubChem CID91524746
Molecular FormulaC8H16N3+
Molecular Weight154.24 g/mol
Exact Mass154.13
IUPAC Name1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium
SMILESCC[N+]1(C(C)C)N=NC=C1C
InChIInChI=1S/C8H16N3/c1-5-11(7(2)3)8(4)6-9-10-11/h6-7H,5H2,1-4H3/q+1
InChIKeyPMMBGTUKLDHJCV-UHFFFAOYSA-N
XLogP2.47
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium?
The IUPAC name of 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium (CID 91524746) is 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium.
What is the SMILES notation for 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium?
The canonical SMILES for 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium is CC[N+]1(C(C)C)N=NC=C1C.
What is the InChIKey of 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium?
The InChIKey is PMMBGTUKLDHJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N3/c1-5-11(7(2)3)8(4)6-9-10-11/h6-7H,5H2,1-4H3/q+1.
What are the key properties of 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium?
1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium has a molecular weight of 154.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-1-propan-2-yltriazol-1-ium is sourced from PubChem (CID 91524746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).