2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C20H20N6O3S — CID 44601518

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESNc1nc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCCC3C2c2ccco2)n[nH]1
InChIInChI=1S/C20H20N6O3S/c21-19-22-20(24-23-19)30-11-16(27)26-18(15-7-3-9-29-15)14-6-1-4-12(17(14)25-26)10-13-5-2-8-28-13/h2-3,5,7-10,14,18H,1,4,6,11H2,(H3,21,22,23,24)/b12-10-
InChIKeyMVXYVZRYAOLSFW-BENRWUELSA-N
MW424.49 g/mol
LogP3.49
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 44601518) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID44601518
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESNc1nc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCCC3C2c2ccco2)n[nH]1
InChIInChI=1S/C20H20N6O3S/c21-19-22-20(24-23-19)30-11-16(27)26-18(15-7-3-9-29-15)14-6-1-4-12(17(14)25-26)10-13-5-2-8-28-13/h2-3,5,7-10,14,18H,1,4,6,11H2,(H3,21,22,23,24)/b12-10-
InChIKeyMVXYVZRYAOLSFW-BENRWUELSA-N
XLogP3.49
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 44601518) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is Nc1nc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCCC3C2c2ccco2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is MVXYVZRYAOLSFW-BENRWUELSA-N. The full InChI is InChI=1S/C20H20N6O3S/c21-19-22-20(24-23-19)30-11-16(27)26-18(15-7-3-9-29-15)14-6-1-4-12(17(14)25-26)10-13-5-2-8-28-13/h2-3,5,7-10,14,18H,1,4,6,11H2,(H3,21,22,23,24)/b12-10-.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 424.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 44601518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).