1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole

C18H16Cl2N4O5S — CID 42730395

IUPAC1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole
SMILESCC(C)COc1nc(-c2cccc(Cl)c2)n(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H16Cl2N4O5S/c1-11(2)10-29-18-21-17(12-4-3-5-13(19)8-12)23(22-18)30(27,28)14-6-7-15(20)16(9-14)24(25)26/h3-9,11H,10H2,1-2H3
InChIKeyHIIOOGBXSNLLCE-UHFFFAOYSA-N
MW471.32 g/mol
LogP4.43
Rot. Bonds7

About 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole

1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole (PubChem CID 42730395) has the molecular formula C18H16Cl2N4O5S and a molecular weight of 471.32 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole
PubChem CID42730395
Molecular FormulaC18H16Cl2N4O5S
Molecular Weight471.32 g/mol
Exact Mass470.02
IUPAC Name1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole
SMILESCC(C)COc1nc(-c2cccc(Cl)c2)n(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H16Cl2N4O5S/c1-11(2)10-29-18-21-17(12-4-3-5-13(19)8-12)23(22-18)30(27,28)14-6-7-15(20)16(9-14)24(25)26/h3-9,11H,10H2,1-2H3
InChIKeyHIIOOGBXSNLLCE-UHFFFAOYSA-N
XLogP4.43
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
CID 42730228
3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole
CID 42729898
5-(3-chlorophenyl)-1-(4-fluorophenyl)sulfonyl-3-methoxy-1,2,4-triazole
CID 42730203
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 1062023
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
CID 42665253
1-(4-chloro-3-nitrophenyl)sulfonylpyrazole
CID 39845417
1,2-dichloro-3-(2-methylpropoxy)-4-nitrobenzene
CID 10332995
ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate
CID 2451192
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 42730107
4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide
CID 43985816
2-[(4-chloro-3-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 43350369

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole (CID 42730395) is 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole is CC(C)COc1nc(-c2cccc(Cl)c2)n(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole?
The InChIKey is HIIOOGBXSNLLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O5S/c1-11(2)10-29-18-21-17(12-4-3-5-13(19)8-12)23(22-18)30(27,28)14-6-7-15(20)16(9-14)24(25)26/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole?
1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole has a molecular weight of 471.32 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)sulfonyl-5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazole is sourced from PubChem (CID 42730395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).