1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole

C15H15N3S — CID 58458849

IUPAC1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole
SMILESCc1cc(C)c(-c2cn(Cc3ccccc3)nn2)s1
InChIInChI=1S/C15H15N3S/c1-11-8-12(2)19-15(11)14-10-18(17-16-14)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKeyDMWROGAKPQVLLS-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.67
Rot. Bonds3

About 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole

1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole (PubChem CID 58458849) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole
PubChem CID58458849
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole
SMILESCc1cc(C)c(-c2cn(Cc3ccccc3)nn2)s1
InChIInChI=1S/C15H15N3S/c1-11-8-12(2)19-15(11)14-10-18(17-16-14)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKeyDMWROGAKPQVLLS-UHFFFAOYSA-N
XLogP3.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole?
The IUPAC name of 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole (CID 58458849) is 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole.
What is the SMILES notation for 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole?
The canonical SMILES for 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole is Cc1cc(C)c(-c2cn(Cc3ccccc3)nn2)s1.
What is the InChIKey of 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole?
The InChIKey is DMWROGAKPQVLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-11-8-12(2)19-15(11)14-10-18(17-16-14)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole?
1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole has a molecular weight of 269.37 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3,5-dimethylthiophen-2-yl)triazole is sourced from PubChem (CID 58458849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).