2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H16N6OS — CID 7913287

IUPAC2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N\Nc1nc(SCC(N)=O)n[nH]1)c1ccc2ccccc2c1
InChIInChI=1S/C16H16N6OS/c1-10(12-7-6-11-4-2-3-5-13(11)8-12)19-20-15-18-16(22-21-15)24-9-14(17)23/h2-8H,9H2,1H3,(H2,17,23)(H2,18,20,21,22)/b19-10+
InChIKeySGBNGMSUWPTGLK-VXLYETTFSA-N
MW340.41 g/mol
LogP2.37
Rot. Bonds6

About 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7913287) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7913287
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N\Nc1nc(SCC(N)=O)n[nH]1)c1ccc2ccccc2c1
InChIInChI=1S/C16H16N6OS/c1-10(12-7-6-11-4-2-3-5-13(11)8-12)19-20-15-18-16(22-21-15)24-9-14(17)23/h2-8H,9H2,1H3,(H2,17,23)(H2,18,20,21,22)/b19-10+
InChIKeySGBNGMSUWPTGLK-VXLYETTFSA-N
XLogP2.37
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7913287) is 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is C/C(=N\Nc1nc(SCC(N)=O)n[nH]1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SGBNGMSUWPTGLK-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16N6OS/c1-10(12-7-6-11-4-2-3-5-13(11)8-12)19-20-15-18-16(22-21-15)24-9-14(17)23/h2-8H,9H2,1H3,(H2,17,23)(H2,18,20,21,22)/b19-10+.
What are the key properties of 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 340.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7913287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).