6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane

C18H24ClN5OS — CID 177049442

IUPAC6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane
SMILESCC.CC.NNC(=O)c1nnc2c(Cl)cc(SCc3ccccc3)cn12
InChIInChI=1S/C14H12ClN5OS.2C2H6/c15-11-6-10(22-8-9-4-2-1-3-5-9)7-20-12(11)18-19-13(20)14(21)17-16;2*1-2/h1-7H,8,16H2,(H,17,21);2*1-2H3
InChIKeyOLSADWOCRHHJGO-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.33
Rot. Bonds4

About 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane

6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane (PubChem CID 177049442) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane.

Molecular Properties

Compound Name6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane
PubChem CID177049442
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane
SMILESCC.CC.NNC(=O)c1nnc2c(Cl)cc(SCc3ccccc3)cn12
InChIInChI=1S/C14H12ClN5OS.2C2H6/c15-11-6-10(22-8-9-4-2-1-3-5-9)7-20-12(11)18-19-13(20)14(21)17-16;2*1-2/h1-7H,8,16H2,(H,17,21);2*1-2H3
InChIKeyOLSADWOCRHHJGO-UHFFFAOYSA-N
XLogP4.33
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide
CID 141408708
ethyl 6-benzylsulfanyl-8-chloro-2-cyclopropylimidazo[1,2-a]pyridine-3-carboxylate
CID 178144700
N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]benzamide
CID 7878429
N-benzyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 5033480
S-(4-benzylsulfanylphenyl) carbamothioate
CID 145451020
N-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]benzamide
CID 16570286
2-benzylsulfanyl-4-(methoxyamino)benzohydrazide
CID 155063388
N-(2-amino-2-methylpropyl)-4-benzylsulfanylbenzamide
CID 119629882
3-[(3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 63581632
N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-2-methoxybenzamide
CID 7878452
N-(2-acetylphenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 2522652
3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide
CID 63581336

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane?
The IUPAC name of 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane (CID 177049442) is 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane.
What is the SMILES notation for 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane?
The canonical SMILES for 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane is CC.CC.NNC(=O)c1nnc2c(Cl)cc(SCc3ccccc3)cn12.
What is the InChIKey of 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane?
The InChIKey is OLSADWOCRHHJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5OS.2C2H6/c15-11-6-10(22-8-9-4-2-1-3-5-9)7-20-12(11)18-19-13(20)14(21)17-16;2*1-2/h1-7H,8,16H2,(H,17,21);2*1-2H3.
What are the key properties of 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane?
6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane has a molecular weight of 393.94 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide;ethane is sourced from PubChem (CID 177049442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).