N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline

C16H12N8O6S — CID 126202342

IUPACN-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
SMILESCc1nc(Sc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C16H12N8O6S/c1-9-18-16(21-19-9)31-15-5-2-10(6-14(15)24(29)30)8-17-20-12-4-3-11(22(25)26)7-13(12)23(27)28/h2-8,20H,1H3,(H,18,19,21)/b17-8-
InChIKeyXCJBYPFOYGTUAE-IUXPMGMMSA-N
MW444.39 g/mol
LogP3.43
Rot. Bonds8

About N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline

N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 126202342) has the molecular formula C16H12N8O6S and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
PubChem CID126202342
Molecular FormulaC16H12N8O6S
Molecular Weight444.39 g/mol
Exact Mass444.06
IUPAC NameN-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
SMILESCc1nc(Sc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C16H12N8O6S/c1-9-18-16(21-19-9)31-15-5-2-10(6-14(15)24(29)30)8-17-20-12-4-3-11(22(25)26)7-13(12)23(27)28/h2-8,20H,1H3,(H,18,19,21)/b17-8-
InChIKeyXCJBYPFOYGTUAE-IUXPMGMMSA-N
XLogP3.43
TPSA195.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381290
2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
CID 126197184
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 9016165
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-hydroxy-2-methyl-1H-pyrimidin-6-one
CID 135455298

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline (CID 126202342) is N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline is Cc1nc(Sc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is XCJBYPFOYGTUAE-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H12N8O6S/c1-9-18-16(21-19-9)31-15-5-2-10(6-14(15)24(29)30)8-17-20-12-4-3-11(22(25)26)7-13(12)23(27)28/h2-8,20H,1H3,(H,18,19,21)/b17-8-.
What are the key properties of N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline?
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 444.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 126202342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).