2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol

C11H12N6O3S — CID 135556752

IUPAC2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol
SMILESCCSc1n[nH]c(N/N=C\c2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C11H12N6O3S/c1-2-21-11-13-10(15-16-11)14-12-6-7-5-8(17(19)20)3-4-9(7)18/h3-6,18H,2H2,1H3,(H2,13,14,15,16)/b12-6-
InChIKeyHPWYFAOIAUSLFC-SDQBBNPISA-N
MW308.32 g/mol
LogP1.98
Rot. Bonds6

About 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol

2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135556752) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol
PubChem CID135556752
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol
SMILESCCSc1n[nH]c(N/N=C\c2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C11H12N6O3S/c1-2-21-11-13-10(15-16-11)14-12-6-7-5-8(17(19)20)3-4-9(7)18/h3-6,18H,2H2,1H3,(H2,13,14,15,16)/b12-6-
InChIKeyHPWYFAOIAUSLFC-SDQBBNPISA-N
XLogP1.98
TPSA129.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate
CID 7858194
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136859970
4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135726712
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
N,N-diethyl-2-[[5-[(2E)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135556729
2-[[(6-chloro-2-pyridinyl)hydrazinylidene]methyl]-4-nitrophenol
CID 3448600
N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 41177696
4-nitro-2-[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenol
CID 135642191
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17368798
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol (CID 135556752) is 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol is CCSc1n[nH]c(N/N=C\c2cc([N+](=O)[O-])ccc2O)n1.
What is the InChIKey of 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is HPWYFAOIAUSLFC-SDQBBNPISA-N. The full InChI is InChI=1S/C11H12N6O3S/c1-2-21-11-13-10(15-16-11)14-12-6-7-5-8(17(19)20)3-4-9(7)18/h3-6,18H,2H2,1H3,(H2,13,14,15,16)/b12-6-.
What are the key properties of 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol?
2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 308.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135556752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).