1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C24H22Cl2N6OS — CID 6032033

IUPAC1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C24H22Cl2N6OS/c1-31-24(27-29-30-31)34-14-21(33)32-23(16-7-11-19(26)12-8-16)20-4-2-3-17(22(20)28-32)13-15-5-9-18(25)10-6-15/h5-13,20,23H,2-4,14H2,1H3/b17-13+
InChIKeyGDLFYSRKFFIHMO-GHRIWEEISA-N
MW513.45 g/mol
LogP5.43
Rot. Bonds5

About 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 6032033) has the molecular formula C24H22Cl2N6OS and a molecular weight of 513.45 g/mol. Its IUPAC name is 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID6032033
Molecular FormulaC24H22Cl2N6OS
Molecular Weight513.45 g/mol
Exact Mass512.10
IUPAC Name1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C24H22Cl2N6OS/c1-31-24(27-29-30-31)34-14-21(33)32-23(16-7-11-19(26)12-8-16)20-4-2-3-17(22(20)28-32)13-15-5-9-18(25)10-6-15/h5-13,20,23H,2-4,14H2,1H3/b17-13+
InChIKeyGDLFYSRKFFIHMO-GHRIWEEISA-N
XLogP5.43
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 6032033) is 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is GDLFYSRKFFIHMO-GHRIWEEISA-N. The full InChI is InChI=1S/C24H22Cl2N6OS/c1-31-24(27-29-30-31)34-14-21(33)32-23(16-7-11-19(26)12-8-16)20-4-2-3-17(22(20)28-32)13-15-5-9-18(25)10-6-15/h5-13,20,23H,2-4,14H2,1H3/b17-13+.
What are the key properties of 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 513.45 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 6032033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).