2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride

C11H18ClN3O2S — CID 71778839

IUPAC2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride
SMILESCl.Nc1c2c(nn1C1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C11H17N3O2S.ClH/c12-11-9-3-1-2-4-10(9)13-14(11)8-5-6-17(15,16)7-8;/h8H,1-7,12H2;1H
InChIKeyYDYDSYAWPLPNFN-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.13
Rot. Bonds1

About 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride

2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride (PubChem CID 71778839) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride
PubChem CID71778839
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride
SMILESCl.Nc1c2c(nn1C1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C11H17N3O2S.ClH/c12-11-9-3-1-2-4-10(9)13-14(11)8-5-6-17(15,16)7-8;/h8H,1-7,12H2;1H
InChIKeyYDYDSYAWPLPNFN-UHFFFAOYSA-N
XLogP1.13
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride (CID 71778839) is 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride is Cl.Nc1c2c(nn1C1CCS(=O)(=O)C1)CCCC2.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride?
The InChIKey is YDYDSYAWPLPNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S.ClH/c12-11-9-3-1-2-4-10(9)13-14(11)8-5-6-17(15,16)7-8;/h8H,1-7,12H2;1H.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride?
2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride has a molecular weight of 291.80 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazol-3-amine;hydrochloride is sourced from PubChem (CID 71778839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).