N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H19N5O2S — CID 51141617

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)(C#N)C2CC2)n[nH]c1=O
InChIInChI=1S/C13H19N5O2S/c1-3-6-18-11(20)16-17-12(18)21-7-10(19)15-13(2,8-14)9-4-5-9/h9H,3-7H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyZFJHXWUTYHQYJM-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.88
Rot. Bonds7

About N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 51141617) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID51141617
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)(C#N)C2CC2)n[nH]c1=O
InChIInChI=1S/C13H19N5O2S/c1-3-6-18-11(20)16-17-12(18)21-7-10(19)15-13(2,8-14)9-4-5-9/h9H,3-7H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyZFJHXWUTYHQYJM-UHFFFAOYSA-N
XLogP0.88
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 51141617) is N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC(C)(C#N)C2CC2)n[nH]c1=O.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZFJHXWUTYHQYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-3-6-18-11(20)16-17-12(18)21-7-10(19)15-13(2,8-14)9-4-5-9/h9H,3-7H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 309.40 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 51141617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).