N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

C18H20N6OS — CID 18081749

IUPACN-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESCN(C(=O)CSc1n[nH]c2nc3ccccc3n12)C1(C#N)CCCCC1
InChIInChI=1S/C18H20N6OS/c1-23(18(12-19)9-5-2-6-10-18)15(25)11-26-17-22-21-16-20-13-7-3-4-8-14(13)24(16)17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyDGVQPVVDZNJQRU-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.99
Rot. Bonds4

About N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (PubChem CID 18081749) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
PubChem CID18081749
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC NameN-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESCN(C(=O)CSc1n[nH]c2nc3ccccc3n12)C1(C#N)CCCCC1
InChIInChI=1S/C18H20N6OS/c1-23(18(12-19)9-5-2-6-10-18)15(25)11-26-17-22-21-16-20-13-7-3-4-8-14(13)24(16)17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyDGVQPVVDZNJQRU-UHFFFAOYSA-N
XLogP2.99
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclohexyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 51261752
N-(1-cyanocyclohexyl)-N-methyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 18081751
N-cyclohexyl-N-propan-2-yl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 17398955
N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 7427950
N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 18100442
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 31098743
N-(1-cyanocyclohexyl)-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7459337
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2617596
N-(1-cyanocyclohexyl)-N-methyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134278
N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7538553
N-cyclopropyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2518349
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 26569678

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (CID 18081749) is N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is CN(C(=O)CSc1n[nH]c2nc3ccccc3n12)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The InChIKey is DGVQPVVDZNJQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-23(18(12-19)9-5-2-6-10-18)15(25)11-26-17-22-21-16-20-13-7-3-4-8-14(13)24(16)17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21).
What are the key properties of N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide has a molecular weight of 368.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 18081749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).