4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate

C12H13N6O3S- — CID 7858194

IUPAC4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate
SMILESCCCSc1n[nH]c(N/N=C\c2cc([N+](=O)[O-])ccc2[O-])n1
InChIInChI=1S/C12H14N6O3S/c1-2-5-22-12-14-11(16-17-12)15-13-7-8-6-9(18(20)21)3-4-10(8)19/h3-4,6-7,19H,2,5H2,1H3,(H2,14,15,16,17)/p-1/b13-7-
InChIKeyVODOPPXWKKNQEP-QPEQYQDCSA-M
MW321.34 g/mol
LogP1.73
Rot. Bonds7

About 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate

4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate (PubChem CID 7858194) has the molecular formula C12H13N6O3S- and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate
PubChem CID7858194
Molecular FormulaC12H13N6O3S-
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate
SMILESCCCSc1n[nH]c(N/N=C\c2cc([N+](=O)[O-])ccc2[O-])n1
InChIInChI=1S/C12H14N6O3S/c1-2-5-22-12-14-11(16-17-12)15-13-7-8-6-9(18(20)21)3-4-10(8)19/h3-4,6-7,19H,2,5H2,1H3,(H2,14,15,16,17)/p-1/b13-7-
InChIKeyVODOPPXWKKNQEP-QPEQYQDCSA-M
XLogP1.73
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.73
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

2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135556752
4-nitro-2-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7311295
N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 41177696
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17368798
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 28958312
2-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 9058300
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline
CID 110842146
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate?
The IUPAC name of 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate (CID 7858194) is 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate?
The canonical SMILES for 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate is CCCSc1n[nH]c(N/N=C\c2cc([N+](=O)[O-])ccc2[O-])n1.
What is the InChIKey of 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate?
The InChIKey is VODOPPXWKKNQEP-QPEQYQDCSA-M. The full InChI is InChI=1S/C12H14N6O3S/c1-2-5-22-12-14-11(16-17-12)15-13-7-8-6-9(18(20)21)3-4-10(8)19/h3-4,6-7,19H,2,5H2,1H3,(H2,14,15,16,17)/p-1/b13-7-.
What are the key properties of 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate?
4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate has a molecular weight of 321.34 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 7858194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).