2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

C13H9N7OS2 — CID 139219822

IUPAC2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESN#Cc1ccc(-c2nnsc2SCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C13H9N7OS2/c14-5-8-1-3-9(4-2-8)11-12(23-20-18-11)22-6-10(21)17-13-15-7-16-19-13/h1-4,7H,6H2,(H2,15,16,17,19,21)
InChIKeySHYKIZJFCOUTEX-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.93
Rot. Bonds5

About 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 139219822) has the molecular formula C13H9N7OS2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID139219822
Molecular FormulaC13H9N7OS2
Molecular Weight343.40 g/mol
Exact Mass343.03
IUPAC Name2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESN#Cc1ccc(-c2nnsc2SCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C13H9N7OS2/c14-5-8-1-3-9(4-2-8)11-12(23-20-18-11)22-6-10(21)17-13-15-7-16-19-13/h1-4,7H,6H2,(H2,15,16,17,19,21)
InChIKeySHYKIZJFCOUTEX-UHFFFAOYSA-N
XLogP1.93
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 139219822) is 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is N#Cc1ccc(-c2nnsc2SCC(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is SHYKIZJFCOUTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7OS2/c14-5-8-1-3-9(4-2-8)11-12(23-20-18-11)22-6-10(21)17-13-15-7-16-19-13/h1-4,7H,6H2,(H2,15,16,17,19,21).
What are the key properties of 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 343.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 139219822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).