4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile

C11H19N5S — CID 64709621

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1nnc(C)n1C
InChIInChI=1S/C11H19N5S/c1-8(6-11(3,7-12)13-4)17-10-15-14-9(2)16(10)5/h8,13H,6H2,1-5H3
InChIKeyAMMRPCPUOYGRPA-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.50
Rot. Bonds5

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 64709621) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
PubChem CID64709621
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1nnc(C)n1C
InChIInChI=1S/C11H19N5S/c1-8(6-11(3,7-12)13-4)17-10-15-14-9(2)16(10)5/h8,13H,6H2,1-5H3
InChIKeyAMMRPCPUOYGRPA-UHFFFAOYSA-N
XLogP1.50
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile (CID 64709621) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CC(C)Sc1nnc(C)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is AMMRPCPUOYGRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-8(6-11(3,7-12)13-4)17-10-15-14-9(2)16(10)5/h8,13H,6H2,1-5H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 253.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 64709621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).