4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole

C14H15N3 — CID 164858559

IUPAC4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole
SMILESCCC#Cc1ccc(-c2cn(C)nn2)c(C)c1
InChIInChI=1S/C14H15N3/c1-4-5-6-12-7-8-13(11(2)9-12)14-10-17(3)16-15-14/h7-10H,4H2,1-3H3
InChIKeyYKZSPTDAAGEZAF-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.55
Rot. Bonds1

About 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole

4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole (PubChem CID 164858559) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole
PubChem CID164858559
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole
SMILESCCC#Cc1ccc(-c2cn(C)nn2)c(C)c1
InChIInChI=1S/C14H15N3/c1-4-5-6-12-7-8-13(11(2)9-12)14-10-17(3)16-15-14/h7-10H,4H2,1-3H3
InChIKeyYKZSPTDAAGEZAF-UHFFFAOYSA-N
XLogP2.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole?
The IUPAC name of 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole (CID 164858559) is 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole.
What is the SMILES notation for 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole?
The canonical SMILES for 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole is CCC#Cc1ccc(-c2cn(C)nn2)c(C)c1.
What is the InChIKey of 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole?
The InChIKey is YKZSPTDAAGEZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-4-5-6-12-7-8-13(11(2)9-12)14-10-17(3)16-15-14/h7-10H,4H2,1-3H3.
What are the key properties of 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole?
4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole has a molecular weight of 225.29 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole is sourced from PubChem (CID 164858559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).