2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C21H18N6OS2 — CID 6402818

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)s1
InChIInChI=1S/C21H18N6OS2/c1-2-17-24-27-21(30-17)22-16(28)13-29-20-23-18(14-9-5-3-6-10-14)19(25-26-20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,22,27,28)
InChIKeyOITDWBKRWVXCHH-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.35
Rot. Bonds7

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 6402818) has the molecular formula C21H18N6OS2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID6402818
Molecular FormulaC21H18N6OS2
Molecular Weight434.55 g/mol
Exact Mass434.10
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)s1
InChIInChI=1S/C21H18N6OS2/c1-2-17-24-27-21(30-17)22-16(28)13-29-20-23-18(14-9-5-3-6-10-14)19(25-26-20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,22,27,28)
InChIKeyOITDWBKRWVXCHH-UHFFFAOYSA-N
XLogP4.35
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 6402818) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)s1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is OITDWBKRWVXCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS2/c1-2-17-24-27-21(30-17)22-16(28)13-29-20-23-18(14-9-5-3-6-10-14)19(25-26-20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,22,27,28).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 434.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 6402818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).