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

C9H15N5OS — CID 63053399

IUPAC2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCCNC(C#N)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C9H15N5OS/c1-3-11-7(6-10)4-5-16-9-13-12-8(15)14(9)2/h7,11H,3-5H2,1-2H3,(H,12,15)
InChIKeySXFQMQNTLCXCHM-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.09
Rot. Bonds6

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

2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (PubChem CID 63053399) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
PubChem CID63053399
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCCNC(C#N)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C9H15N5OS/c1-3-11-7(6-10)4-5-16-9-13-12-8(15)14(9)2/h7,11H,3-5H2,1-2H3,(H,12,15)
InChIKeySXFQMQNTLCXCHM-UHFFFAOYSA-N
XLogP0.09
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The IUPAC name of 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (CID 63053399) is 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The canonical SMILES for 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is CCNC(C#N)CCSc1n[nH]c(=O)n1C.
What is the InChIKey of 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The InChIKey is SXFQMQNTLCXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-3-11-7(6-10)4-5-16-9-13-12-8(15)14(9)2/h7,11H,3-5H2,1-2H3,(H,12,15).
What are the key properties of 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile has a molecular weight of 241.32 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 63053399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).