3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole

C15H17N3S — CID 142678411

IUPAC3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole
SMILESc1ccc(CC2=NNCN2CCc2cccs2)cc1
InChIInChI=1S/C15H17N3S/c1-2-5-13(6-3-1)11-15-17-16-12-18(15)9-8-14-7-4-10-19-14/h1-7,10,16H,8-9,11-12H2
InChIKeyWKLMXYNHNUXBNE-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.71
Rot. Bonds5

About 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole

3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 142678411) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole
PubChem CID142678411
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole
SMILESc1ccc(CC2=NNCN2CCc2cccs2)cc1
InChIInChI=1S/C15H17N3S/c1-2-5-13(6-3-1)11-15-17-16-12-18(15)9-8-14-7-4-10-19-14/h1-7,10,16H,8-9,11-12H2
InChIKeyWKLMXYNHNUXBNE-UHFFFAOYSA-N
XLogP2.71
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-4-thiophen-2-yl-1,5-dihydro-1,2,4-triazole
CID 142678457
3-phenyl-1-(2-thiophen-2-ylethyl)piperazine
CID 64831892
2,2,5-trimethyl-1-(2-thiophen-2-ylethyl)piperazine
CID 64845507
(4R)-1-methyl-4-phenyl-2-(thiophen-2-ylmethyl)-4,5-dihydroimidazole
CID 142070498
1-(2-thiophen-2-ylethyl)piperidine-2,4-dione
CID 79516632
1-(2-thiophen-2-ylethyl)tetrazol-5-amine
CID 79506694
1-(3-phenylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole
CID 19243007
2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 7911188
4-bromo-2-methyl-1-(2-thiophen-2-ylethyl)pyrrolidine
CID 130948914
1-(2-thiophen-2-ylethyl)imidazole-4-carbaldehyde
CID 106716533
4-[2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethyl]morpholine
CID 60575640
2-(8-phenyloct-4-enyl)thiophene
CID 70351967

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole (CID 142678411) is 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole is c1ccc(CC2=NNCN2CCc2cccs2)cc1.
What is the InChIKey of 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is WKLMXYNHNUXBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-2-5-13(6-3-1)11-15-17-16-12-18(15)9-8-14-7-4-10-19-14/h1-7,10,16H,8-9,11-12H2.
What are the key properties of 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole?
3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 271.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2-thiophen-2-ylethyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 142678411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).