1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium

C14H20N3+ — CID 91809619

IUPAC1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
SMILESCCCCn1c[n+](Cc2ccccc2C)cn1
InChIInChI=1S/C14H20N3/c1-3-4-9-17-12-16(11-15-17)10-14-8-6-5-7-13(14)2/h5-8,11-12H,3-4,9-10H2,1-2H3/q+1
InChIKeyJDHLYIUIOKNQAV-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.33
Rot. Bonds5

About 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium

1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium (PubChem CID 91809619) has the molecular formula C14H20N3+ and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
PubChem CID91809619
Molecular FormulaC14H20N3+
Molecular Weight230.34 g/mol
Exact Mass230.17
IUPAC Name1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
SMILESCCCCn1c[n+](Cc2ccccc2C)cn1
InChIInChI=1S/C14H20N3/c1-3-4-9-17-12-16(11-15-17)10-14-8-6-5-7-13(14)2/h5-8,11-12H,3-4,9-10H2,1-2H3/q+1
InChIKeyJDHLYIUIOKNQAV-UHFFFAOYSA-N
XLogP2.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.33
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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Related Compounds

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CID 2187
1-methyl-N-(2-methylbenzyl)-1H-tetrazol-5-amine
CID 834605
1-benzyl-3,5-dibromo-1H-1,2,4-triazole
CID 1475046
1-(Phenylmethyl)-1H-1,2,4-triazole
CID 22458
4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
CID 7537616
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
CID 23585406
2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)-2-methylpropanenitrile
CID 23585671
Nitro[1-benzyl(1,2,4-triazol-4-yl)]amine
CID 3674970
1-[(3R)-3-phenylpentyl]-1,2,4-triazole
CID 25170487
1-[(3R)-3-phenylheptyl]-1,2,4-triazole
CID 25170670
1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole
CID 25170867
1-[(Z)-2,3-diphenylprop-2-enyl]-1,2,4-triazole
CID 91983064

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The IUPAC name of 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium (CID 91809619) is 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium is CCCCn1c[n+](Cc2ccccc2C)cn1.
What is the InChIKey of 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium?
The InChIKey is JDHLYIUIOKNQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3/c1-3-4-9-17-12-16(11-15-17)10-14-8-6-5-7-13(14)2/h5-8,11-12H,3-4,9-10H2,1-2H3/q+1.
What are the key properties of 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium?
1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium has a molecular weight of 230.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 91809619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).