2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone

C17H11N3OS4 — CID 6492442

IUPAC2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(-c2cccs2)c(-c2cccs2)n1)c1cccs1
InChIInChI=1S/C17H11N3OS4/c21-11(12-4-1-7-22-12)10-25-17-18-15(13-5-2-8-23-13)16(19-20-17)14-6-3-9-24-14/h1-9H,10H2
InChIKeyFPTPFDPZRADMHS-UHFFFAOYSA-N
MW401.56 g/mol
LogP5.37
Rot. Bonds6

About 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 6492442) has the molecular formula C17H11N3OS4 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID6492442
Molecular FormulaC17H11N3OS4
Molecular Weight401.56 g/mol
Exact Mass400.98
IUPAC Name2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(-c2cccs2)c(-c2cccs2)n1)c1cccs1
InChIInChI=1S/C17H11N3OS4/c21-11(12-4-1-7-22-12)10-25-17-18-15(13-5-2-8-23-13)16(19-20-17)14-6-3-9-24-14/h1-9H,10H2
InChIKeyFPTPFDPZRADMHS-UHFFFAOYSA-N
XLogP5.37
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 6492442) is 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nnc(-c2cccs2)c(-c2cccs2)n1)c1cccs1.
What is the InChIKey of 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is FPTPFDPZRADMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3OS4/c21-11(12-4-1-7-22-12)10-25-17-18-15(13-5-2-8-23-13)16(19-20-17)14-6-3-9-24-14/h1-9H,10H2.
What are the key properties of 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 401.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 6492442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).