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

C12H21N5OS — CID 55129192

IUPAC2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCCCn1c(SCCC(C)(C#N)NCC)n[nH]c1=O
InChIInChI=1S/C12H21N5OS/c1-4-7-17-10(18)15-16-11(17)19-8-6-12(3,9-13)14-5-2/h14H,4-8H2,1-3H3,(H,15,18)
InChIKeyIBOSVEHRALKFNV-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.36
Rot. Bonds8

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

2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (PubChem CID 55129192) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
PubChem CID55129192
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCCCn1c(SCCC(C)(C#N)NCC)n[nH]c1=O
InChIInChI=1S/C12H21N5OS/c1-4-7-17-10(18)15-16-11(17)19-8-6-12(3,9-13)14-5-2/h14H,4-8H2,1-3H3,(H,15,18)
InChIKeyIBOSVEHRALKFNV-UHFFFAOYSA-N
XLogP1.36
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (CID 55129192) is 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is CCCn1c(SCCC(C)(C#N)NCC)n[nH]c1=O.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The InChIKey is IBOSVEHRALKFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-4-7-17-10(18)15-16-11(17)19-8-6-12(3,9-13)14-5-2/h14H,4-8H2,1-3H3,(H,15,18).
What are the key properties of 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile has a molecular weight of 283.40 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 55129192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).