N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H16N6OS — CID 9379450

IUPACN,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1cnnc1SCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C12H16N6OS/c1-2-17-10-15-16-12(17)20-9-11(19)18(7-3-5-13)8-4-6-14/h10H,2-4,7-9H2,1H3
InChIKeyUODYIBQYVNHGIA-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.05
Rot. Bonds8

About N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9379450) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9379450
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC NameN,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1cnnc1SCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C12H16N6OS/c1-2-17-10-15-16-12(17)20-9-11(19)18(7-3-5-13)8-4-6-14/h10H,2-4,7-9H2,1H3
InChIKeyUODYIBQYVNHGIA-UHFFFAOYSA-N
XLogP1.05
TPSA98.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9379450) is N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1cnnc1SCC(=O)N(CCC#N)CCC#N.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UODYIBQYVNHGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-2-17-10-15-16-12(17)20-9-11(19)18(7-3-5-13)8-4-6-14/h10H,2-4,7-9H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 292.37 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9379450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).