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

C17H15N5O5S — CID 136874242

IUPAC4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
SMILESCSc1nnc(COc2ccccc2)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C17H15N5O5S/c1-28-17-20-19-16(10-27-12-5-3-2-4-6-12)21(17)18-9-11-7-13(22(25)26)15(24)8-14(11)23/h2-9,23-24H,10H2,1H3/b18-9-
InChIKeyBYCCLRFBFQNZMG-NVMNQCDNSA-N
MW401.40 g/mol
LogP2.78
Rot. Bonds7

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

4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol (PubChem CID 136874242) has the molecular formula C17H15N5O5S and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
PubChem CID136874242
Molecular FormulaC17H15N5O5S
Molecular Weight401.40 g/mol
Exact Mass401.08
IUPAC Name4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
SMILESCSc1nnc(COc2ccccc2)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C17H15N5O5S/c1-28-17-20-19-16(10-27-12-5-3-2-4-6-12)21(17)18-9-11-7-13(22(25)26)15(24)8-14(11)23/h2-9,23-24H,10H2,1H3/b18-9-
InChIKeyBYCCLRFBFQNZMG-NVMNQCDNSA-N
XLogP2.78
TPSA135.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874189
2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136874255
(Z)-1-(2,4-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522426
4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 135601538
(Z)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
CID 110522412
(Z)-1-(3-bromophenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522436
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963
(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 136874257
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
4-[(Z)-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136874144
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522370

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol?
The IUPAC name of 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol (CID 136874242) is 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol?
The canonical SMILES for 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol is CSc1nnc(COc2ccccc2)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O.
What is the InChIKey of 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol?
The InChIKey is BYCCLRFBFQNZMG-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H15N5O5S/c1-28-17-20-19-16(10-27-12-5-3-2-4-6-12)21(17)18-9-11-7-13(22(25)26)15(24)8-14(11)23/h2-9,23-24H,10H2,1H3/b18-9-.
What are the key properties of 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol?
4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol has a molecular weight of 401.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol is sourced from PubChem (CID 136874242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).