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

C13H23N5OS — CID 62883634

IUPAC2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C13H23N5OS/c1-9(2)15-13(5,8-14)6-7-20-12-17-16-11(19)18(12)10(3)4/h9-10,15H,6-7H2,1-5H3,(H,16,19)
InChIKeyJDWHHMPUTPMCCW-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.91
Rot. Bonds7

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

2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile (PubChem CID 62883634) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
PubChem CID62883634
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C13H23N5OS/c1-9(2)15-13(5,8-14)6-7-20-12-17-16-11(19)18(12)10(3)4/h9-10,15H,6-7H2,1-5H3,(H,16,19)
InChIKeyJDWHHMPUTPMCCW-UHFFFAOYSA-N
XLogP1.91
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile (CID 62883634) is 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCSc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile?
The InChIKey is JDWHHMPUTPMCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-9(2)15-13(5,8-14)6-7-20-12-17-16-11(19)18(12)10(3)4/h9-10,15H,6-7H2,1-5H3,(H,16,19).
What are the key properties of 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile?
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile has a molecular weight of 297.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 62883634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).