4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde

C16H11ClN4O4S — CID 8714499

IUPAC4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde
SMILESCOc1ccc(Cl)cc1-c1nc(Sc2ccc(C=O)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C16H11ClN4O4S/c1-25-13-4-3-10(17)7-11(13)15-18-16(20-19-15)26-14-5-2-9(8-22)6-12(14)21(23)24/h2-8H,1H3,(H,18,19,20)
InChIKeyQIEYEVRVHOUKHM-UHFFFAOYSA-N
MW390.81 g/mol
LogP4.01
Rot. Bonds6

About 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde

4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde (PubChem CID 8714499) has the molecular formula C16H11ClN4O4S and a molecular weight of 390.81 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde
PubChem CID8714499
Molecular FormulaC16H11ClN4O4S
Molecular Weight390.81 g/mol
Exact Mass390.02
IUPAC Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde
SMILESCOc1ccc(Cl)cc1-c1nc(Sc2ccc(C=O)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C16H11ClN4O4S/c1-25-13-4-3-10(17)7-11(13)15-18-16(20-19-15)26-14-5-2-9(8-22)6-12(14)21(23)24/h2-8H,1H3,(H,18,19,20)
InChIKeyQIEYEVRVHOUKHM-UHFFFAOYSA-N
XLogP4.01
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide
CID 55324160
N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide
CID 126196239
2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
CID 126199910
ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126200925
ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126200040
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
CID 2456217
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 16543322
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 55503699
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde (CID 8714499) is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde is COc1ccc(Cl)cc1-c1nc(Sc2ccc(C=O)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde?
The InChIKey is QIEYEVRVHOUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4S/c1-25-13-4-3-10(17)7-11(13)15-18-16(20-19-15)26-14-5-2-9(8-22)6-12(14)21(23)24/h2-8H,1H3,(H,18,19,20).
What are the key properties of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde?
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde has a molecular weight of 390.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde is sourced from PubChem (CID 8714499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).