5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole

C12H13N3S2 — CID 104603619

IUPAC5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCC1Cc2ccccc2S1
InChIInChI=1S/C12H13N3S2/c1-15-12(13-8-14-15)16-7-10-6-9-4-2-3-5-11(9)17-10/h2-5,8,10H,6-7H2,1H3
InChIKeyLIPVVJVBCPAPIH-UHFFFAOYSA-N
MW263.39 g/mol
LogP2.62
Rot. Bonds3

About 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole

5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole (PubChem CID 104603619) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole
PubChem CID104603619
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCC1Cc2ccccc2S1
InChIInChI=1S/C12H13N3S2/c1-15-12(13-8-14-15)16-7-10-6-9-4-2-3-5-11(9)17-10/h2-5,8,10H,6-7H2,1H3
InChIKeyLIPVVJVBCPAPIH-UHFFFAOYSA-N
XLogP2.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole (CID 104603619) is 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole is Cn1ncnc1SCC1Cc2ccccc2S1.
What is the InChIKey of 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole?
The InChIKey is LIPVVJVBCPAPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-15-12(13-8-14-15)16-7-10-6-9-4-2-3-5-11(9)17-10/h2-5,8,10H,6-7H2,1H3.
What are the key properties of 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole?
5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole has a molecular weight of 263.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 104603619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).