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

C10H17N5OS — CID 55128986

IUPAC2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H17N5OS/c1-7(2)12-10(3,5-11)6-17-9-14-13-8(16)15(9)4/h7,12H,6H2,1-4H3,(H,13,16)
InChIKeyPOZATHLXLBLFLF-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.48
Rot. Bonds5

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

2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile (PubChem CID 55128986) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
PubChem CID55128986
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H17N5OS/c1-7(2)12-10(3,5-11)6-17-9-14-13-8(16)15(9)4/h7,12H,6H2,1-4H3,(H,13,16)
InChIKeyPOZATHLXLBLFLF-UHFFFAOYSA-N
XLogP0.48
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile (CID 55128986) is 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C)(C#N)CSc1n[nH]c(=O)n1C.
What is the InChIKey of 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The InChIKey is POZATHLXLBLFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-7(2)12-10(3,5-11)6-17-9-14-13-8(16)15(9)4/h7,12H,6H2,1-4H3,(H,13,16).
What are the key properties of 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?
2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile has a molecular weight of 255.35 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 55128986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).