5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine

C23H36N6O2S — CID 163945461

IUPAC5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine
SMILESCCN(CC)C[C@@H]1CCN(S(=O)(=O)C2=NC(Nc3c4c(cc5c3CCC5)CCC4)NN2)C1
InChIInChI=1S/C23H36N6O2S/c1-3-28(4-2)14-16-11-12-29(15-16)32(30,31)23-25-22(26-27-23)24-21-19-9-5-7-17(19)13-18-8-6-10-20(18)21/h13,16,22,24,26H,3-12,14-15H2,1-2H3,(H,25,27)/t16-,22?/m0/s1
InChIKeyRURSJVQMYJNZRF-CISYCMJJSA-N
MW460.65 g/mol
LogP1.82
Rot. Bonds7

About 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine

5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine (PubChem CID 163945461) has the molecular formula C23H36N6O2S and a molecular weight of 460.65 g/mol. Its IUPAC name is 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine
PubChem CID163945461
Molecular FormulaC23H36N6O2S
Molecular Weight460.65 g/mol
Exact Mass460.26
IUPAC Name5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine
SMILESCCN(CC)C[C@@H]1CCN(S(=O)(=O)C2=NC(Nc3c4c(cc5c3CCC5)CCC4)NN2)C1
InChIInChI=1S/C23H36N6O2S/c1-3-28(4-2)14-16-11-12-29(15-16)32(30,31)23-25-22(26-27-23)24-21-19-9-5-7-17(19)13-18-8-6-10-20(18)21/h13,16,22,24,26H,3-12,14-15H2,1-2H3,(H,25,27)/t16-,22?/m0/s1
InChIKeyRURSJVQMYJNZRF-CISYCMJJSA-N
XLogP1.82
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine (CID 163945461) is 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine is CCN(CC)C[C@@H]1CCN(S(=O)(=O)C2=NC(Nc3c4c(cc5c3CCC5)CCC4)NN2)C1.
What is the InChIKey of 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine?
The InChIKey is RURSJVQMYJNZRF-CISYCMJJSA-N. The full InChI is InChI=1S/C23H36N6O2S/c1-3-28(4-2)14-16-11-12-29(15-16)32(30,31)23-25-22(26-27-23)24-21-19-9-5-7-17(19)13-18-8-6-10-20(18)21/h13,16,22,24,26H,3-12,14-15H2,1-2H3,(H,25,27)/t16-,22?/m0/s1.
What are the key properties of 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine?
5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine has a molecular weight of 460.65 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 163945461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).