3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C20H17ClN4O4S — CID 112770609

IUPAC3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C20H17ClN4O4S/c1-2-6-24-19(13-4-3-5-16(21)7-13)22-23-20(24)30-11-15-9-17(25(26)27)8-14-10-28-12-29-18(14)15/h2-5,7-9H,1,6,10-12H2
InChIKeyGPDKZLLVJYMFIK-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.85
Rot. Bonds7

About 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112770609) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID112770609
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C20H17ClN4O4S/c1-2-6-24-19(13-4-3-5-16(21)7-13)22-23-20(24)30-11-15-9-17(25(26)27)8-14-10-28-12-29-18(14)15/h2-5,7-9H,1,6,10-12H2
InChIKeyGPDKZLLVJYMFIK-UHFFFAOYSA-N
XLogP4.85
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2659351
3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2083633
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 17481877
1-(2,3-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 24579631
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole
CID 29385581
2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17255274
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553
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 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 112770609) is 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is GPDKZLLVJYMFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-2-6-24-19(13-4-3-5-16(21)7-13)22-23-20(24)30-11-15-9-17(25(26)27)8-14-10-28-12-29-18(14)15/h2-5,7-9H,1,6,10-12H2.
What are the key properties of 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 444.90 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112770609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).