2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile

C11H19N5OS — CID 62884326

IUPAC2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
SMILESCCNC(C)(C#N)CCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C11H19N5OS/c1-4-13-11(3,8-12)6-7-18-10-15-14-9(17)16(10)5-2/h13H,4-7H2,1-3H3,(H,14,17)
InChIKeyOMTRYNFZLOTNNT-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.97
Rot. Bonds7

About 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile

2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile (PubChem CID 62884326) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
PubChem CID62884326
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
SMILESCCNC(C)(C#N)CCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C11H19N5OS/c1-4-13-11(3,8-12)6-7-18-10-15-14-9(17)16(10)5-2/h13H,4-7H2,1-3H3,(H,14,17)
InChIKeyOMTRYNFZLOTNNT-UHFFFAOYSA-N
XLogP0.97
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
CID 55129048
2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 55129192
2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
CID 62882219
2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805369
2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 55128675
2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 106805377
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 55129288
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
CID 62883634
methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
CID 62883112
methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 62884685
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62884311

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile?
The IUPAC name of 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile (CID 62884326) is 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile?
The canonical SMILES for 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile is CCNC(C)(C#N)CCSc1n[nH]c(=O)n1CC.
What is the InChIKey of 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile?
The InChIKey is OMTRYNFZLOTNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-4-13-11(3,8-12)6-7-18-10-15-14-9(17)16(10)5-2/h13H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile?
2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile has a molecular weight of 269.37 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile is sourced from PubChem (CID 62884326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).