3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine

C25H34N6S — CID 153357315

IUPAC3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
SMILESc1c2c(c(Nc3nc(SN4CCC5(CC4)CCN(C4CC4)C5)n[nH]3)c3c1CCC3)CCC2
InChIInChI=1S/C25H34N6S/c1-3-17-15-18-4-2-6-21(18)22(20(17)5-1)26-23-27-24(29-28-23)32-31-13-10-25(11-14-31)9-12-30(16-25)19-7-8-19/h15,19H,1-14,16H2,(H2,26,27,28,29)
InChIKeyUHGFVDSCHGHIHO-UHFFFAOYSA-N
MW450.66 g/mol
LogP4.48
Rot. Bonds5

About 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine

3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine (PubChem CID 153357315) has the molecular formula C25H34N6S and a molecular weight of 450.66 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
PubChem CID153357315
Molecular FormulaC25H34N6S
Molecular Weight450.66 g/mol
Exact Mass450.26
IUPAC Name3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
SMILESc1c2c(c(Nc3nc(SN4CCC5(CC4)CCN(C4CC4)C5)n[nH]3)c3c1CCC3)CCC2
InChIInChI=1S/C25H34N6S/c1-3-17-15-18-4-2-6-21(18)22(20(17)5-1)26-23-27-24(29-28-23)32-31-13-10-25(11-14-31)9-12-30(16-25)19-7-8-19/h15,19H,1-14,16H2,(H2,26,27,28,29)
InChIKeyUHGFVDSCHGHIHO-UHFFFAOYSA-N
XLogP4.48
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine (CID 153357315) is 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine is c1c2c(c(Nc3nc(SN4CCC5(CC4)CCN(C4CC4)C5)n[nH]3)c3c1CCC3)CCC2.
What is the InChIKey of 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
The InChIKey is UHGFVDSCHGHIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6S/c1-3-17-15-18-4-2-6-21(18)22(20(17)5-1)26-23-27-24(29-28-23)32-31-13-10-25(11-14-31)9-12-30(16-25)19-7-8-19/h15,19H,1-14,16H2,(H2,26,27,28,29).
What are the key properties of 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine?
3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine has a molecular weight of 450.66 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 153357315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).