1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole

C17H19N3S — CID 162664075

IUPAC1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole
SMILESCC(C)(C)c1ccc(Cn2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C17H19N3S/c1-17(2,3)14-8-6-13(7-9-14)11-20-12-15(18-19-20)16-5-4-10-21-16/h4-10,12H,11H2,1-3H3
InChIKeyRCFHDNDUEYLJIA-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.35
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole

1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole (PubChem CID 162664075) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole
PubChem CID162664075
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole
SMILESCC(C)(C)c1ccc(Cn2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C17H19N3S/c1-17(2,3)14-8-6-13(7-9-14)11-20-12-15(18-19-20)16-5-4-10-21-16/h4-10,12H,11H2,1-3H3
InChIKeyRCFHDNDUEYLJIA-UHFFFAOYSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole (CID 162664075) is 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole is CC(C)(C)c1ccc(Cn2cc(-c3cccs3)nn2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole?
The InChIKey is RCFHDNDUEYLJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-17(2,3)14-8-6-13(7-9-14)11-20-12-15(18-19-20)16-5-4-10-21-16/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole?
1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole has a molecular weight of 297.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole is sourced from PubChem (CID 162664075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).