1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine

C34H23N5O3S — CID 124529992

IUPAC1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1Sc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C34H23N5O3S/c40-39(41)29-19-24(22-35-25-16-17-28-27-13-7-8-14-30(27)42-31(28)21-25)15-18-32(29)43-34-37-36-33(20-23-9-3-1-4-10-23)38(34)26-11-5-2-6-12-26/h1-19,21-22H,20H2/b35-22+
InChIKeyNHQODFSHERFCCY-FADJLKOXSA-N
MW581.66 g/mol
LogP8.57
Rot. Bonds8

About 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine

1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine (PubChem CID 124529992) has the molecular formula C34H23N5O3S and a molecular weight of 581.66 g/mol. Its IUPAC name is 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine.

Molecular Properties

Compound Name1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine
PubChem CID124529992
Molecular FormulaC34H23N5O3S
Molecular Weight581.66 g/mol
Exact Mass581.15
IUPAC Name1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1Sc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C34H23N5O3S/c40-39(41)29-19-24(22-35-25-16-17-28-27-13-7-8-14-30(27)42-31(28)21-25)15-18-32(29)43-34-37-36-33(20-23-9-3-1-4-10-23)38(34)26-11-5-2-6-12-26/h1-19,21-22H,20H2/b35-22+
InChIKeyNHQODFSHERFCCY-FADJLKOXSA-N
XLogP8.57
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 58.57
H-Bond Donors ≤ 50
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-(dibenzofuran-3-yliminomethyl)-2-nitrophenolate
CID 7104549
N-dibenzofuran-3-yl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 4529468
1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine
CID 170864632
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide
CID 3912192
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124530222
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 24566868
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 2721148
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
4-[3-[4-[[5-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propyl]morpholine
CID 170869875
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine?
The IUPAC name of 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine (CID 124529992) is 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine.
What is the SMILES notation for 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine?
The canonical SMILES for 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine is O=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1Sc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine?
The InChIKey is NHQODFSHERFCCY-FADJLKOXSA-N. The full InChI is InChI=1S/C34H23N5O3S/c40-39(41)29-19-24(22-35-25-16-17-28-27-13-7-8-14-30(27)42-31(28)21-25)15-18-32(29)43-34-37-36-33(20-23-9-3-1-4-10-23)38(34)26-11-5-2-6-12-26/h1-19,21-22H,20H2/b35-22+.
What are the key properties of 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine?
1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine has a molecular weight of 581.66 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-dibenzofuran-3-ylmethanimine is sourced from PubChem (CID 124529992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).