(2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide

C14H9N5O2S — CID 135710061

IUPAC(2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide
SMILESCSc1n[nH]c(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)n1
InChIInChI=1S/C14H9N5O2S/c1-22-14-17-13(18-19-14)16-9(6-15)10-11(20)7-4-2-3-5-8(7)12(10)21/h2-5,20H,1H3,(H,17,18,19)/b16-9+
InChIKeyROLFPURFOVHBDX-CXUHLZMHSA-N
MW311.33 g/mol
LogP2.29
Rot. Bonds3

About (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide

(2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide (PubChem CID 135710061) has the molecular formula C14H9N5O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide
PubChem CID135710061
Molecular FormulaC14H9N5O2S
Molecular Weight311.33 g/mol
Exact Mass311.05
IUPAC Name(2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide
SMILESCSc1n[nH]c(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)n1
InChIInChI=1S/C14H9N5O2S/c1-22-14-17-13(18-19-14)16-9(6-15)10-11(20)7-4-2-3-5-8(7)12(10)21/h2-5,20H,1H3,(H,17,18,19)/b16-9+
InChIKeyROLFPURFOVHBDX-CXUHLZMHSA-N
XLogP2.29
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide with MolForge

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Related Compounds

N-(4-chloro-2-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135492080
N-(2,3-dichlorophenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135508665
1-hydroxy-N-[(4-methoxyphenyl)methyl]-3-oxoindene-2-carboximidoyl cyanide
CID 135418989
1-hydroxy-3-oxo-N-(pyridin-2-ylmethyl)indene-2-carboximidoyl cyanide
CID 135438579
N-[(4-chlorophenyl)methyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135418984
1-hydroxy-N-(2-methoxy-4-nitrophenyl)-3-oxoindene-2-carboximidoyl cyanide
CID 135507069
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135519558
3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one
CID 135498207
4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid
CID 135794649
2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one
CID 137036855
2-(C,N-diphenylcarbonimidoyl)-3-hydroxyinden-1-one
CID 135687056
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
CID 135411342

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide?
The IUPAC name of (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide (CID 135710061) is (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide.
What is the SMILES notation for (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide?
The canonical SMILES for (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide is CSc1n[nH]c(/N=C(\C#N)C2=C(O)c3ccccc3C2=O)n1.
What is the InChIKey of (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide?
The InChIKey is ROLFPURFOVHBDX-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H9N5O2S/c1-22-14-17-13(18-19-14)16-9(6-15)10-11(20)7-4-2-3-5-8(7)12(10)21/h2-5,20H,1H3,(H,17,18,19)/b16-9+.
What are the key properties of (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide?
(2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide has a molecular weight of 311.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-hydroxy-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxoindene-2-carboximidoyl cyanide is sourced from PubChem (CID 135710061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).