4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol

C13H15N5O4S — CID 136874189

IUPAC4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
SMILESCSc1nnc(C(C)C)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C13H15N5O4S/c1-7(2)12-15-16-13(23-3)17(12)14-6-8-4-9(18(21)22)11(20)5-10(8)19/h4-7,19-20H,1-3H3/b14-6-
InChIKeyUYGOCKAWSDOKPS-NSIKDUERSA-N
MW337.36 g/mol
LogP2.33
Rot. Bonds5

About 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol

4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol (PubChem CID 136874189) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
PubChem CID136874189
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
SMILESCSc1nnc(C(C)C)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C13H15N5O4S/c1-7(2)12-15-16-13(23-3)17(12)14-6-8-4-9(18(21)22)11(20)5-10(8)19/h4-7,19-20H,1-3H3/b14-6-
InChIKeyUYGOCKAWSDOKPS-NSIKDUERSA-N
XLogP2.33
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874242
(Z)-1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521985
4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 135601538
4-[(Z)-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136874144
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786793
4-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 135667318
(Z)-1-(4-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522097
(Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522034
(Z)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)-1-pyridin-2-ylmethanimine
CID 110522095
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136920925
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874072

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol?
The IUPAC name of 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol (CID 136874189) is 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol?
The canonical SMILES for 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol is CSc1nnc(C(C)C)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O.
What is the InChIKey of 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol?
The InChIKey is UYGOCKAWSDOKPS-NSIKDUERSA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-7(2)12-15-16-13(23-3)17(12)14-6-8-4-9(18(21)22)11(20)5-10(8)19/h4-7,19-20H,1-3H3/b14-6-.
What are the key properties of 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol?
4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol has a molecular weight of 337.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol is sourced from PubChem (CID 136874189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).