2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde

C21H14N4O4S — CID 137084881

IUPAC2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C21H14N4O4S/c26-13-14-12-16(25(28)29)10-11-19(14)30-21-23-22-20(17-8-4-5-9-18(17)27)24(21)15-6-2-1-3-7-15/h1-13,27H
InChIKeyUTISEQZXADMCHV-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.51
Rot. Bonds6

About 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde

2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde (PubChem CID 137084881) has the molecular formula C21H14N4O4S and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
PubChem CID137084881
Molecular FormulaC21H14N4O4S
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC Name2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C21H14N4O4S/c26-13-14-12-16(25(28)29)10-11-19(14)30-21-23-22-20(17-8-4-5-9-18(17)27)24(21)15-6-2-1-3-7-15/h1-13,27H
InChIKeyUTISEQZXADMCHV-UHFFFAOYSA-N
XLogP4.51
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 2878743
(2R)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135774905
[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea
CID 126201909
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467870
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 21371259
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 18707801
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 137058437
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde (CID 137084881) is 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(-c2ccccc2O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde?
The InChIKey is UTISEQZXADMCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S/c26-13-14-12-16(25(28)29)10-11-19(14)30-21-23-22-20(17-8-4-5-9-18(17)27)24(21)15-6-2-1-3-7-15/h1-13,27H.
What are the key properties of 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde?
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde has a molecular weight of 418.43 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde is sourced from PubChem (CID 137084881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).