N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide

C13H12N6O2S — CID 135402124

IUPACN-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide
SMILESC#CCSc1n[nH]c(N=C(NO)C(=NO)c2ccccc2)n1
InChIInChI=1S/C13H12N6O2S/c1-2-8-22-13-15-12(16-17-13)14-11(19-21)10(18-20)9-6-4-3-5-7-9/h1,3-7,20-21H,8H2,(H2,14,15,16,17,19)
InChIKeyLKSNQKDXENBVME-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.42
Rot. Bonds5

About N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide

N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide (PubChem CID 135402124) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide.

Molecular Properties

Compound NameN-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide
PubChem CID135402124
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC NameN-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide
SMILESC#CCSc1n[nH]c(N=C(NO)C(=NO)c2ccccc2)n1
InChIInChI=1S/C13H12N6O2S/c1-2-8-22-13-15-12(16-17-13)14-11(19-21)10(18-20)9-6-4-3-5-7-9/h1,3-7,20-21H,8H2,(H2,14,15,16,17,19)
InChIKeyLKSNQKDXENBVME-UHFFFAOYSA-N
XLogP1.42
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
CID 135402089
N-hydroxy-2-hydroxyimino-N',2-diphenylethanimidamide
CID 137229272
(2E)-N'-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
CID 135678633
5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
CID 134816415
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
CID 41177711
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide
CID 108733128
5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
CID 2743439
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
(2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
CID 135839454
1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 17190757
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl benzoate
CID 8570389
(2E)-N'-[(3-chloro-4-methoxyphenyl)methyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
CID 135839461

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide?
The IUPAC name of N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide (CID 135402124) is N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide.
What is the SMILES notation for N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide?
The canonical SMILES for N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide is C#CCSc1n[nH]c(N=C(NO)C(=NO)c2ccccc2)n1.
What is the InChIKey of N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide?
The InChIKey is LKSNQKDXENBVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c1-2-8-22-13-15-12(16-17-13)14-11(19-21)10(18-20)9-6-4-3-5-7-9/h1,3-7,20-21H,8H2,(H2,14,15,16,17,19).
What are the key properties of N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide?
N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide has a molecular weight of 316.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide is sourced from PubChem (CID 135402124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).