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

C10H17N5OS — CID 55143355

IUPAC4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H17N5OS/c1-7(2)12-8(6-11)4-5-17-10-14-13-9(16)15(10)3/h7-8,12H,4-5H2,1-3H3,(H,13,16)
InChIKeyFPGONUSBLYUJGP-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.48
Rot. Bonds6

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

4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile (PubChem CID 55143355) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
PubChem CID55143355
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H17N5OS/c1-7(2)12-8(6-11)4-5-17-10-14-13-9(16)15(10)3/h7-8,12H,4-5H2,1-3H3,(H,13,16)
InChIKeyFPGONUSBLYUJGP-UHFFFAOYSA-N
XLogP0.48
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile (CID 55143355) is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCSc1n[nH]c(=O)n1C.
What is the InChIKey of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile?
The InChIKey is FPGONUSBLYUJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-7(2)12-8(6-11)4-5-17-10-14-13-9(16)15(10)3/h7-8,12H,4-5H2,1-3H3,(H,13,16).
What are the key properties of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile?
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile has a molecular weight of 255.35 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 55143355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).