1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine

C23H25N5O5S — CID 27763230

IUPAC1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
SMILESCOc1ccccc1-n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1N1CCCCC1
InChIInChI=1S/C23H25N5O5S/c1-31-20-8-4-3-7-19(20)27-22(26-9-5-2-6-10-26)24-25-23(27)34-14-17-12-18(28(29)30)11-16-13-32-15-33-21(16)17/h3-4,7-8,11-12H,2,5-6,9-10,13-15H2,1H3
InChIKeySGSVAOHGQIQRNT-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.33
Rot. Bonds7

About 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine

1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 27763230) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID27763230
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
SMILESCOc1ccccc1-n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1N1CCCCC1
InChIInChI=1S/C23H25N5O5S/c1-31-20-8-4-3-7-19(20)27-22(26-9-5-2-6-10-26)24-25-23(27)34-14-17-12-18(28(29)30)11-16-13-32-15-33-21(16)17/h3-4,7-8,11-12H,2,5-6,9-10,13-15H2,1H3
InChIKeySGSVAOHGQIQRNT-UHFFFAOYSA-N
XLogP4.33
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.33
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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Related Compounds

3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553
3-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2423266
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
3-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 17432088
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 17481877
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
1-(2,3-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 24579631
1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine
CID 24579760
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 24518356
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine (CID 27763230) is 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine is COc1ccccc1-n1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1N1CCCCC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is SGSVAOHGQIQRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-31-20-8-4-3-7-19(20)27-22(26-9-5-2-6-10-26)24-25-23(27)34-14-17-12-18(28(29)30)11-16-13-32-15-33-21(16)17/h3-4,7-8,11-12H,2,5-6,9-10,13-15H2,1H3.
What are the key properties of 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 483.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 27763230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).