N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide

C17H15ClN6O2S — CID 135402089

IUPACN'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
SMILESON=C(C(=Nc1nc(SCc2ccccc2Cl)n[nH]1)NO)c1ccccc1
InChIInChI=1S/C17H15ClN6O2S/c18-13-9-5-4-8-12(13)10-27-17-20-16(21-22-17)19-15(24-26)14(23-25)11-6-2-1-3-7-11/h1-9,25-26H,10H2,(H2,19,20,21,22,24)
InChIKeyPUZLICKMDKIVFR-UHFFFAOYSA-N
MW402.87 g/mol
LogP3.64
Rot. Bonds6

About N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide

N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide (PubChem CID 135402089) has the molecular formula C17H15ClN6O2S and a molecular weight of 402.87 g/mol. Its IUPAC name is N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide.

Molecular Properties

Compound NameN'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
PubChem CID135402089
Molecular FormulaC17H15ClN6O2S
Molecular Weight402.87 g/mol
Exact Mass402.07
IUPAC NameN'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
SMILESON=C(C(=Nc1nc(SCc2ccccc2Cl)n[nH]1)NO)c1ccccc1
InChIInChI=1S/C17H15ClN6O2S/c18-13-9-5-4-8-12(13)10-27-17-20-16(21-22-17)19-15(24-26)14(23-25)11-6-2-1-3-7-11/h1-9,25-26H,10H2,(H2,19,20,21,22,24)
InChIKeyPUZLICKMDKIVFR-UHFFFAOYSA-N
XLogP3.64
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 53.64
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'}

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Related Compounds

N-hydroxy-2-hydroxyimino-2-phenyl-N'-(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)ethanimidamide
CID 135402124
3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 126391573
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 28985211
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
2-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxy-1-phenylethanone
CID 1105375
4-chloro-6-[(2-chlorophenyl)methylsulfanyl]-N-ethyl-1,3,5-triazin-2-amine
CID 103291573
3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine
CID 2963013
2-[(2-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 1488847
4-chloro-6-[(2-chlorophenyl)methylsulfanyl]-N,N-dimethyl-1,3,5-triazin-2-amine
CID 103288765
2-[(2-chlorophenyl)methylsulfanyl]-N,N,5-trimethylpyrimidin-4-amine;hydrochloride
CID 21122574
[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 54969387

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The IUPAC name of N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide (CID 135402089) is N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide.
What is the SMILES notation for N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The canonical SMILES for N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide is ON=C(C(=Nc1nc(SCc2ccccc2Cl)n[nH]1)NO)c1ccccc1.
What is the InChIKey of N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The InChIKey is PUZLICKMDKIVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2S/c18-13-9-5-4-8-12(13)10-27-17-20-16(21-22-17)19-15(24-26)14(23-25)11-6-2-1-3-7-11/h1-9,25-26H,10H2,(H2,19,20,21,22,24).
What are the key properties of N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide has a molecular weight of 402.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide is sourced from PubChem (CID 135402089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).