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

C15H15N3S2 — CID 2430646

IUPAC4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C15H15N3S2/c1-2-19-15-17-16-14(13-9-6-10-20-13)18(15)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyRPDYKDXCXWOBLK-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.17
Rot. Bonds5

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

4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2430646) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2430646
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C15H15N3S2/c1-2-19-15-17-16-14(13-9-6-10-20-13)18(15)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyRPDYKDXCXWOBLK-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole (CID 2430646) is 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole is CCSc1nnc(-c2cccs2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is RPDYKDXCXWOBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-2-19-15-17-16-14(13-9-6-10-20-13)18(15)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3.
What are the key properties of 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 301.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethylsulfanyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2430646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).