N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

C17H25N5OS — CID 7877615

IUPACN-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCN(C(=O)CSc1nnc2n1CCCCC2)C1(C#N)CCCCC1
InChIInChI=1S/C17H25N5OS/c1-21(17(13-18)9-5-3-6-10-17)15(23)12-24-16-20-19-14-8-4-2-7-11-22(14)16/h2-12H2,1H3
InChIKeyZDVSYTMEHBISME-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.78
Rot. Bonds4

About N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 7877615) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID7877615
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC NameN-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCN(C(=O)CSc1nnc2n1CCCCC2)C1(C#N)CCCCC1
InChIInChI=1S/C17H25N5OS/c1-21(17(13-18)9-5-3-6-10-17)15(23)12-24-16-20-19-14-8-4-2-7-11-22(14)16/h2-12H2,1H3
InChIKeyZDVSYTMEHBISME-UHFFFAOYSA-N
XLogP2.78
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 7877615) is N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is CN(C(=O)CSc1nnc2n1CCCCC2)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is ZDVSYTMEHBISME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-21(17(13-18)9-5-3-6-10-17)15(23)12-24-16-20-19-14-8-4-2-7-11-22(14)16/h2-12H2,1H3.
What are the key properties of N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 347.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 7877615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).