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

C10H17N5OS — CID 64710782

IUPAC2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile
SMILESCCn1c(SC(C)CC(C)(N)C#N)n[nH]c1=O
InChIInChI=1S/C10H17N5OS/c1-4-15-8(16)13-14-9(15)17-7(2)5-10(3,12)6-11/h7H,4-5,12H2,1-3H3,(H,13,16)
InChIKeyNKMZWWOVDVMTNY-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.70
Rot. Bonds5

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

2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile (PubChem CID 64710782) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile
PubChem CID64710782
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile
SMILESCCn1c(SC(C)CC(C)(N)C#N)n[nH]c1=O
InChIInChI=1S/C10H17N5OS/c1-4-15-8(16)13-14-9(15)17-7(2)5-10(3,12)6-11/h7H,4-5,12H2,1-3H3,(H,13,16)
InChIKeyNKMZWWOVDVMTNY-UHFFFAOYSA-N
XLogP0.70
TPSA100.49 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 ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882672
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 62884449
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 62882814
2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 64709618
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
CID 62884326
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64711174
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62882041
2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805369
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
CID 55129048
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide
CID 76975661

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile (CID 64710782) is 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile is CCn1c(SC(C)CC(C)(N)C#N)n[nH]c1=O.
What is the InChIKey of 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile?
The InChIKey is NKMZWWOVDVMTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-4-15-8(16)13-14-9(15)17-7(2)5-10(3,12)6-11/h7H,4-5,12H2,1-3H3,(H,13,16).
What are the key properties of 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile?
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile has a molecular weight of 255.35 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile is sourced from PubChem (CID 64710782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).