3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole

C13H13N3S — CID 142678457

IUPAC3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole
SMILESc1ccc(CC2=NNCN2c2cccs2)cc1
InChIInChI=1S/C13H13N3S/c1-2-5-11(6-3-1)9-12-15-14-10-16(12)13-7-4-8-17-13/h1-8,14H,9-10H2
InChIKeyBXTPUAARLAWQBQ-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.67
Rot. Bonds3

About 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole

3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole (PubChem CID 142678457) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole
PubChem CID142678457
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole
SMILESc1ccc(CC2=NNCN2c2cccs2)cc1
InChIInChI=1S/C13H13N3S/c1-2-5-11(6-3-1)9-12-15-14-10-16(12)13-7-4-8-17-13/h1-8,14H,9-10H2
InChIKeyBXTPUAARLAWQBQ-UHFFFAOYSA-N
XLogP2.67
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole (CID 142678457) is 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole is c1ccc(CC2=NNCN2c2cccs2)cc1.
What is the InChIKey of 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole?
The InChIKey is BXTPUAARLAWQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-2-5-11(6-3-1)9-12-15-14-10-16(12)13-7-4-8-17-13/h1-8,14H,9-10H2.
What are the key properties of 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole?
3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole has a molecular weight of 243.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 142678457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).