N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C17H16N6O3S — CID 41177696

IUPACN-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(/C=N\Nc2nc(SCc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C17H16N6O3S/c1-26-15-8-4-12(5-9-15)10-18-20-16-19-17(22-21-16)27-11-13-2-6-14(7-3-13)23(24)25/h2-10H,11H2,1H3,(H2,19,20,21,22)/b18-10-
InChIKeySBIADXBNGBDDCW-ZDLGFXPLSA-N
MW384.42 g/mol
LogP3.46
Rot. Bonds8

About N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 41177696) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID41177696
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(/C=N\Nc2nc(SCc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C17H16N6O3S/c1-26-15-8-4-12(5-9-15)10-18-20-16-19-17(22-21-16)27-11-13-2-6-14(7-3-13)23(24)25/h2-10H,11H2,1H3,(H2,19,20,21,22)/b18-10-
InChIKeySBIADXBNGBDDCW-ZDLGFXPLSA-N
XLogP3.46
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135726712
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17368798
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 28958312
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate
CID 7858194
2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135556752
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927125
5-[(4-methoxyphenyl)methylsulfanyl]-3-N-[(E)-(3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048177
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine
CID 6210254

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 41177696) is N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1ccc(/C=N\Nc2nc(SCc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1.
What is the InChIKey of N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is SBIADXBNGBDDCW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-26-15-8-4-12(5-9-15)10-18-20-16-19-17(22-21-16)27-11-13-2-6-14(7-3-13)23(24)25/h2-10H,11H2,1H3,(H2,19,20,21,22)/b18-10-.
What are the key properties of N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 384.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 41177696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).