(2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C17H24N6S2 — CID 8821774

IUPAC(2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCSc1nnc(CCC/N=C/[C@H](C#N)c2nc(C)cs2)n1CC(C)C
InChIInChI=1S/C17H24N6S2/c1-12(2)10-23-15(21-22-17(23)24-4)6-5-7-19-9-14(8-18)16-20-13(3)11-25-16/h9,11-12,14H,5-7,10H2,1-4H3/b19-9+/t14-/m0/s1
InChIKeyZVZOPVZXIBPMFO-FRSZACSASA-N
MW376.56 g/mol
LogP3.73
Rot. Bonds9

About (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8821774) has the molecular formula C17H24N6S2 and a molecular weight of 376.56 g/mol. Its IUPAC name is (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8821774
Molecular FormulaC17H24N6S2
Molecular Weight376.56 g/mol
Exact Mass376.15
IUPAC Name(2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCSc1nnc(CCC/N=C/[C@H](C#N)c2nc(C)cs2)n1CC(C)C
InChIInChI=1S/C17H24N6S2/c1-12(2)10-23-15(21-22-17(23)24-4)6-5-7-19-9-14(8-18)16-20-13(3)11-25-16/h9,11-12,14H,5-7,10H2,1-4H3/b19-9+/t14-/m0/s1
InChIKeyZVZOPVZXIBPMFO-FRSZACSASA-N
XLogP3.73
TPSA79.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8821774) is (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is CSc1nnc(CCC/N=C/[C@H](C#N)c2nc(C)cs2)n1CC(C)C.
What is the InChIKey of (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is ZVZOPVZXIBPMFO-FRSZACSASA-N. The full InChI is InChI=1S/C17H24N6S2/c1-12(2)10-23-15(21-22-17(23)24-4)6-5-7-19-9-14(8-18)16-20-13(3)11-25-16/h9,11-12,14H,5-7,10H2,1-4H3/b19-9+/t14-/m0/s1.
What are the key properties of (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 376.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8821774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).