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

C12H13N3S2 — CID 79325980

IUPAC3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC1Cc2ccccc2S1
InChIInChI=1S/C12H13N3S2/c1-15-8-13-14-12(15)16-7-10-6-9-4-2-3-5-11(9)17-10/h2-5,8,10H,6-7H2,1H3
InChIKeyBKOVMKCQVUGQSQ-UHFFFAOYSA-N
MW263.39 g/mol
LogP2.62
Rot. Bonds3

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

3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 79325980) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID79325980
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC1Cc2ccccc2S1
InChIInChI=1S/C12H13N3S2/c1-15-8-13-14-12(15)16-7-10-6-9-4-2-3-5-11(9)17-10/h2-5,8,10H,6-7H2,1H3
InChIKeyBKOVMKCQVUGQSQ-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 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole (CID 79325980) is 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole is Cn1cnnc1SCC1Cc2ccccc2S1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is BKOVMKCQVUGQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-15-8-13-14-12(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 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole?
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-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 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 79325980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).