N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine

C10H9N5O2S — CID 771840

IUPACN-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
SMILESCSc1nncn1N=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N5O2S/c1-18-10-13-11-7-14(10)12-6-8-2-4-9(5-3-8)15(16)17/h2-7H,1H3
InChIKeyMPJZHQCBGIHRMN-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.79
Rot. Bonds4

About N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine

N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine (PubChem CID 771840) has the molecular formula C10H9N5O2S and a molecular weight of 263.28 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
PubChem CID771840
Molecular FormulaC10H9N5O2S
Molecular Weight263.28 g/mol
Exact Mass263.05
IUPAC NameN-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
SMILESCSc1nncn1N=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N5O2S/c1-18-10-13-11-7-14(10)12-6-8-2-4-9(5-3-8)15(16)17/h2-7H,1H3
InChIKeyMPJZHQCBGIHRMN-UHFFFAOYSA-N
XLogP1.79
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 5404537
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
1-(3-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 71834188
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5422706
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine
CID 7574918
3-[(Z)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
CID 6304404
4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
CID 135667341
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619
1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate
CID 6511843
methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
CID 51388907

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine (CID 771840) is N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine is CSc1nncn1N=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
The InChIKey is MPJZHQCBGIHRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2S/c1-18-10-13-11-7-14(10)12-6-8-2-4-9(5-3-8)15(16)17/h2-7H,1H3.
What are the key properties of N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine?
N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine has a molecular weight of 263.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 771840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).