N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine

C22H31N7OS — CID 153356731

IUPACN-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine
SMILESCN1CC2CCN(N(C)SOc3n[nH]c(Nc4c5c(cc6c4CCC6)CCC5)n3)C2C1
InChIInChI=1S/C22H31N7OS/c1-27-12-16-9-10-29(19(16)13-27)28(2)31-30-22-24-21(25-26-22)23-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h11,16,19H,3-10,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyQHJXTNVBBCFAQU-UHFFFAOYSA-N
MW441.61 g/mol
LogP2.95
Rot. Bonds6

About N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine

N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine (PubChem CID 153356731) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine.

Molecular Properties

Compound NameN-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine
PubChem CID153356731
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC NameN-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine
SMILESCN1CC2CCN(N(C)SOc3n[nH]c(Nc4c5c(cc6c4CCC6)CCC5)n3)C2C1
InChIInChI=1S/C22H31N7OS/c1-27-12-16-9-10-29(19(16)13-27)28(2)31-30-22-24-21(25-26-22)23-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h11,16,19H,3-10,12-13H2,1-2H3,(H2,23,24,25,26)
InChIKeyQHJXTNVBBCFAQU-UHFFFAOYSA-N
XLogP2.95
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine?
The IUPAC name of N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine (CID 153356731) is N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine.
What is the SMILES notation for N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine?
The canonical SMILES for N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine is CN1CC2CCN(N(C)SOc3n[nH]c(Nc4c5c(cc6c4CCC6)CCC5)n3)C2C1.
What is the InChIKey of N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine?
The InChIKey is QHJXTNVBBCFAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c1-27-12-16-9-10-29(19(16)13-27)28(2)31-30-22-24-21(25-26-22)23-20-17-7-3-5-14(17)11-15-6-4-8-18(15)20/h11,16,19H,3-10,12-13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine?
N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine has a molecular weight of 441.61 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine is sourced from PubChem (CID 153356731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).