2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide

C11H15N7OS — CID 17383414

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)c(C)c1/C=N/NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H15N7OS/c1-7-9(8(2)18(3)17-7)4-13-15-10(19)5-20-11-12-6-14-16-11/h4,6H,5H2,1-3H3,(H,15,19)(H,12,14,16)/b13-4+
InChIKeyDBLYWISEFIHQDH-YIXHJXPBSA-N
MW293.36 g/mol
LogP0.40
Rot. Bonds5

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide

2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 17383414) has the molecular formula C11H15N7OS and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID17383414
Molecular FormulaC11H15N7OS
Molecular Weight293.36 g/mol
Exact Mass293.11
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)c(C)c1/C=N/NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H15N7OS/c1-7-9(8(2)18(3)17-7)4-13-15-10(19)5-20-11-12-6-14-16-11/h4,6H,5H2,1-3H3,(H,15,19)(H,12,14,16)/b13-4+
InChIKeyDBLYWISEFIHQDH-YIXHJXPBSA-N
XLogP0.40
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide (CID 17383414) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(C)c(C)c1/C=N/NC(=O)CSc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is DBLYWISEFIHQDH-YIXHJXPBSA-N. The full InChI is InChI=1S/C11H15N7OS/c1-7-9(8(2)18(3)17-7)4-13-15-10(19)5-20-11-12-6-14-16-11/h4,6H,5H2,1-3H3,(H,15,19)(H,12,14,16)/b13-4+.
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 293.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 17383414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).