2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

C16H15ClN8OS — CID 17048544

IUPAC2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESNn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H15ClN8OS/c17-12-5-1-2-6-13(12)21-14(26)10-27-16-24-23-15(25(16)18)22-20-9-11-4-3-7-19-8-11/h1-9H,10,18H2,(H,21,26)(H,22,23)/b20-9+
InChIKeyJCDFOJLUMOKAEY-AWQFTUOYSA-N
MW402.87 g/mol
LogP2.22
Rot. Bonds7

About 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 17048544) has the molecular formula C16H15ClN8OS and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID17048544
Molecular FormulaC16H15ClN8OS
Molecular Weight402.87 g/mol
Exact Mass402.08
IUPAC Name2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESNn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H15ClN8OS/c17-12-5-1-2-6-13(12)21-14(26)10-27-16-24-23-15(25(16)18)22-20-9-11-4-3-7-19-8-11/h1-9H,10,18H2,(H,21,26)(H,22,23)/b20-9+
InChIKeyJCDFOJLUMOKAEY-AWQFTUOYSA-N
XLogP2.22
TPSA123.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17048541
2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048560
2-[[4-amino-5-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17049569
2-[[4-amino-5-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076002
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 17048316
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17074655
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17049918
N-(2-chlorophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 4633351
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17048533
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17049953
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049873
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17049489

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 17048544) is 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is JCDFOJLUMOKAEY-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H15ClN8OS/c17-12-5-1-2-6-13(12)21-14(26)10-27-16-24-23-15(25(16)18)22-20-9-11-4-3-7-19-8-11/h1-9H,10,18H2,(H,21,26)(H,22,23)/b20-9+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 402.87 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 17048544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).