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

C12H13N5O2S2 — CID 2650368

IUPACN-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2sccc2C#N)n[nH]c1=O
InChIInChI=1S/C12H13N5O2S2/c1-2-4-17-11(19)15-16-12(17)21-7-9(18)14-10-8(6-13)3-5-20-10/h3,5H,2,4,7H2,1H3,(H,14,18)(H,15,19)
InChIKeyYUYPPVIDOFXGIJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.65
Rot. Bonds6

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

N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2650368) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2650368
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2sccc2C#N)n[nH]c1=O
InChIInChI=1S/C12H13N5O2S2/c1-2-4-17-11(19)15-16-12(17)21-7-9(18)14-10-8(6-13)3-5-20-10/h3,5H,2,4,7H2,1H3,(H,14,18)(H,15,19)
InChIKeyYUYPPVIDOFXGIJ-UHFFFAOYSA-N
XLogP1.65
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2650368) is N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2sccc2C#N)n[nH]c1=O.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YUYPPVIDOFXGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-2-4-17-11(19)15-16-12(17)21-7-9(18)14-10-8(6-13)3-5-20-10/h3,5H,2,4,7H2,1H3,(H,14,18)(H,15,19).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 323.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2650368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).