4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium

C14H20N3+ — CID 58798045

IUPAC4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium
SMILESCCC(C)c1ccc(C[n+]2cnn(C)c2)cc1
InChIInChI=1S/C14H20N3/c1-4-12(2)14-7-5-13(6-8-14)9-17-10-15-16(3)11-17/h5-8,10-12H,4,9H2,1-3H3/q+1
InChIKeyLRORPCSPPVMTIT-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.27
Rot. Bonds4

About 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium

4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium (PubChem CID 58798045) has the molecular formula C14H20N3+ and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium
PubChem CID58798045
Molecular FormulaC14H20N3+
Molecular Weight230.34 g/mol
Exact Mass230.17
IUPAC Name4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium
SMILESCCC(C)c1ccc(C[n+]2cnn(C)c2)cc1
InChIInChI=1S/C14H20N3/c1-4-12(2)14-7-5-13(6-8-14)9-17-10-15-16(3)11-17/h5-8,10-12H,4,9H2,1-3H3/q+1
InChIKeyLRORPCSPPVMTIT-UHFFFAOYSA-N
XLogP2.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium?
The IUPAC name of 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium (CID 58798045) is 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium?
The canonical SMILES for 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium is CCC(C)c1ccc(C[n+]2cnn(C)c2)cc1.
What is the InChIKey of 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium?
The InChIKey is LRORPCSPPVMTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3/c1-4-12(2)14-7-5-13(6-8-14)9-17-10-15-16(3)11-17/h5-8,10-12H,4,9H2,1-3H3/q+1.
What are the key properties of 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium?
4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium has a molecular weight of 230.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 58798045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).