N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C6H7N7OS — CID 23094821

IUPACN-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nn1cnnc1
InChIInChI=1S/C6H7N7OS/c14-5(12-13-3-9-10-4-13)1-15-6-7-2-8-11-6/h2-4H,1H2,(H,12,14)(H,7,8,11)
InChIKeyMFVQFAGIYLBLPX-UHFFFAOYSA-N
MW225.24 g/mol
LogP-0.74
Rot. Bonds4

About N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 23094821) has the molecular formula C6H7N7OS and a molecular weight of 225.24 g/mol. Its IUPAC name is N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID23094821
Molecular FormulaC6H7N7OS
Molecular Weight225.24 g/mol
Exact Mass225.04
IUPAC NameN-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nn1cnnc1
InChIInChI=1S/C6H7N7OS/c14-5(12-13-3-9-10-4-13)1-15-6-7-2-8-11-6/h2-4H,1H2,(H,12,14)(H,7,8,11)
InChIKeyMFVQFAGIYLBLPX-UHFFFAOYSA-N
XLogP-0.74
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 23094821) is N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nn1cnnc1.
What is the InChIKey of N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is MFVQFAGIYLBLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N7OS/c14-5(12-13-3-9-10-4-13)1-15-6-7-2-8-11-6/h2-4H,1H2,(H,12,14)(H,7,8,11).
What are the key properties of N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 225.24 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-triazol-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 23094821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).