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

C20H20N6O3S — CID 23996475

IUPAC1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
InChIInChI=1S/C20H20N6O3S/c1-25-20(21-23-24-25)30-12-17(27)26-19(16-8-4-10-29-16)15-7-2-5-13(18(15)22-26)11-14-6-3-9-28-14/h3-4,6,8-11,15,19H,2,5,7,12H2,1H3
InChIKeyMMUYMMGQCHGZAV-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.31
Rot. Bonds5

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

1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 23996475) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID23996475
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
InChIInChI=1S/C20H20N6O3S/c1-25-20(21-23-24-25)30-12-17(27)26-19(16-8-4-10-29-16)15-7-2-5-13(18(15)22-26)11-14-6-3-9-28-14/h3-4,6,8-11,15,19H,2,5,7,12H2,1H3
InChIKeyMMUYMMGQCHGZAV-UHFFFAOYSA-N
XLogP3.31
TPSA102.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 23996475) is 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1.
What is the InChIKey of 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is MMUYMMGQCHGZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-25-20(21-23-24-25)30-12-17(27)26-19(16-8-4-10-29-16)15-7-2-5-13(18(15)22-26)11-14-6-3-9-28-14/h3-4,6,8-11,15,19H,2,5,7,12H2,1H3.
What are the key properties of 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 424.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 23996475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).