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

C12H21N5OS — CID 64709618

IUPAC2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C12H21N5OS/c1-8(2)17-10(18)15-16-11(17)19-9(3)6-12(4,7-13)14-5/h8-9,14H,6H2,1-5H3,(H,15,18)
InChIKeySQUMYQXWSKCZAV-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.52
Rot. Bonds6

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

2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (PubChem CID 64709618) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
PubChem CID64709618
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C12H21N5OS/c1-8(2)17-10(18)15-16-11(17)19-9(3)6-12(4,7-13)14-5/h8-9,14H,6H2,1-5H3,(H,15,18)
InChIKeySQUMYQXWSKCZAV-UHFFFAOYSA-N
XLogP1.52
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (CID 64709618) is 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is CNC(C)(C#N)CC(C)Sc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The InChIKey is SQUMYQXWSKCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-8(2)17-10(18)15-16-11(17)19-9(3)6-12(4,7-13)14-5/h8-9,14H,6H2,1-5H3,(H,15,18).
What are the key properties of 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile has a molecular weight of 283.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 64709618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).