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

C14H25N5OS — CID 106805377

IUPAC2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCCCn1c(SCCCC(C#N)(CC)NCC)n[nH]c1=O
InChIInChI=1S/C14H25N5OS/c1-4-9-19-12(20)17-18-13(19)21-10-7-8-14(5-2,11-15)16-6-3/h16H,4-10H2,1-3H3,(H,17,20)
InChIKeyHQPAZDKYRCDROB-UHFFFAOYSA-N
MW311.46 g/mol
LogP2.14
Rot. Bonds10

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

2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (PubChem CID 106805377) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
PubChem CID106805377
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC Name2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCCCn1c(SCCCC(C#N)(CC)NCC)n[nH]c1=O
InChIInChI=1S/C14H25N5OS/c1-4-9-19-12(20)17-18-13(19)21-10-7-8-14(5-2,11-15)16-6-3/h16H,4-10H2,1-3H3,(H,17,20)
InChIKeyHQPAZDKYRCDROB-UHFFFAOYSA-N
XLogP2.14
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 106805366
2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805369
2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 55129192
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile
CID 107786559
2-ethyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 106807518
2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
CID 62884326
3-[2-(tert-butylamino)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882908
2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 62882805
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
CID 55129048
2,2-dimethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 65253430
2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
CID 62882219

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (CID 106805377) is 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is CCCn1c(SCCCC(C#N)(CC)NCC)n[nH]c1=O.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The InChIKey is HQPAZDKYRCDROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-4-9-19-12(20)17-18-13(19)21-10-7-8-14(5-2,11-15)16-6-3/h16H,4-10H2,1-3H3,(H,17,20).
What are the key properties of 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile has a molecular weight of 311.46 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 106805377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).