2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine

C14H18N4S2 — CID 79220798

IUPAC2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCC2CSc3ccccc32)n1CCN
InChIInChI=1S/C14H18N4S2/c1-10-16-17-14(18(10)7-6-15)20-9-11-8-19-13-5-3-2-4-12(11)13/h2-5,11H,6-9,15H2,1H3
InChIKeyPMIIYUPPQIAFIY-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.53
Rot. Bonds5

About 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine

2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine (PubChem CID 79220798) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
PubChem CID79220798
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCC2CSc3ccccc32)n1CCN
InChIInChI=1S/C14H18N4S2/c1-10-16-17-14(18(10)7-6-15)20-9-11-8-19-13-5-3-2-4-12(11)13/h2-5,11H,6-9,15H2,1H3
InChIKeyPMIIYUPPQIAFIY-UHFFFAOYSA-N
XLogP2.53
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine (CID 79220798) is 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCC2CSc3ccccc32)n1CCN.
What is the InChIKey of 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is PMIIYUPPQIAFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-10-16-17-14(18(10)7-6-15)20-9-11-8-19-13-5-3-2-4-12(11)13/h2-5,11H,6-9,15H2,1H3.
What are the key properties of 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine?
2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 306.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 79220798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).