2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H17N7OS — CID 17076171

IUPAC2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC/C(=N\Nc1nnc(SCC(N)=O)n1N)c1ccccc1
InChIInChI=1S/C13H17N7OS/c1-2-10(9-6-4-3-5-7-9)16-17-12-18-19-13(20(12)15)22-8-11(14)21/h3-7H,2,8,15H2,1H3,(H2,14,21)(H,17,18)/b16-10+
InChIKeySZAZFEIFUOQHIV-MHWRWJLKSA-N
MW319.39 g/mol
LogP0.80
Rot. Bonds7

About 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17076171) has the molecular formula C13H17N7OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17076171
Molecular FormulaC13H17N7OS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC/C(=N\Nc1nnc(SCC(N)=O)n1N)c1ccccc1
InChIInChI=1S/C13H17N7OS/c1-2-10(9-6-4-3-5-7-9)16-17-12-18-19-13(20(12)15)22-8-11(14)21/h3-7H,2,8,15H2,1H3,(H2,14,21)(H,17,18)/b16-10+
InChIKeySZAZFEIFUOQHIV-MHWRWJLKSA-N
XLogP0.80
TPSA124.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(Z)-1-phenylpropylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076188
2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17076193
2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17076219
2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17074908
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17076082
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17076150
2-[[4-amino-5-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17049585
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17076131
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17076971
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17076149
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17076468

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17076171) is 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC/C(=N\Nc1nnc(SCC(N)=O)n1N)c1ccccc1.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SZAZFEIFUOQHIV-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H17N7OS/c1-2-10(9-6-4-3-5-7-9)16-17-12-18-19-13(20(12)15)22-8-11(14)21/h3-7H,2,8,15H2,1H3,(H2,14,21)(H,17,18)/b16-10+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 319.39 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17076171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).