2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

C19H16N6O4S — CID 2612711

IUPAC2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2nnc(-c3cccc([N+](=O)[O-])c3)o2)n1C
InChIInChI=1S/C19H16N6O4S/c1-24-17(14-8-3-4-9-15(14)28-2)21-23-19(24)30-11-16-20-22-18(29-16)12-6-5-7-13(10-12)25(26)27/h3-10H,11H2,1-2H3
InChIKeyXAKBCJZRCDCMAI-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.74
Rot. Bonds7

About 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 2612711) has the molecular formula C19H16N6O4S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
PubChem CID2612711
Molecular FormulaC19H16N6O4S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2nnc(-c3cccc([N+](=O)[O-])c3)o2)n1C
InChIInChI=1S/C19H16N6O4S/c1-24-17(14-8-3-4-9-15(14)28-2)21-23-19(24)30-11-16-20-22-18(29-16)12-6-5-7-13(10-12)25(26)27/h3-10H,11H2,1-2H3
InChIKeyXAKBCJZRCDCMAI-UHFFFAOYSA-N
XLogP3.74
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 2612711) is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is COc1ccccc1-c1nnc(SCc2nnc(-c3cccc([N+](=O)[O-])c3)o2)n1C.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is XAKBCJZRCDCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4S/c1-24-17(14-8-3-4-9-15(14)28-2)21-23-19(24)30-11-16-20-22-18(29-16)12-6-5-7-13(10-12)25(26)27/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 424.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2612711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).