5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C17H16N4O4S — CID 48837560

IUPAC5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3cccc([N+](=O)[O-])c3)n[nH]2)c(OC)c1
InChIInChI=1S/C17H16N4O4S/c1-24-13-6-7-14(15(9-13)25-2)16-18-17(20-19-16)26-10-11-4-3-5-12(8-11)21(22)23/h3-9H,10H2,1-2H3,(H,18,19,20)
InChIKeyKSVBDWQTTROFPY-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.69
Rot. Bonds7

About 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 48837560) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID48837560
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3cccc([N+](=O)[O-])c3)n[nH]2)c(OC)c1
InChIInChI=1S/C17H16N4O4S/c1-24-13-6-7-14(15(9-13)25-2)16-18-17(20-19-16)26-10-11-4-3-5-12(8-11)21(22)23/h3-9H,10H2,1-2H3,(H,18,19,20)
InChIKeyKSVBDWQTTROFPY-UHFFFAOYSA-N
XLogP3.69
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 48837550
4-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47080639
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529711
3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole
CID 34088506
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
CID 48837593
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411
5-(4-methoxyphenyl)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1H-1,2,4-triazole
CID 8986062
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 48837560) is 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc(-c2nc(SCc3cccc([N+](=O)[O-])c3)n[nH]2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is KSVBDWQTTROFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-24-13-6-7-14(15(9-13)25-2)16-18-17(20-19-16)26-10-11-4-3-5-12(8-11)21(22)23/h3-9H,10H2,1-2H3,(H,18,19,20).
What are the key properties of 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 372.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 48837560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).