2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide

C22H29ClN6OS — CID 55538539

IUPAC2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
SMILESCC(c1nnc(SCC(=O)NC2(C#N)CCCCCC2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C22H29ClN6OS/c1-16(28(2)3)20-26-27-21(29(20)18-10-8-17(23)9-11-18)31-14-19(30)25-22(15-24)12-6-4-5-7-13-22/h8-11,16H,4-7,12-14H2,1-3H3,(H,25,30)
InChIKeyRFABSACXYQSERM-UHFFFAOYSA-N
MW461.04 g/mol
LogP4.37
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide

2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide (PubChem CID 55538539) has the molecular formula C22H29ClN6OS and a molecular weight of 461.04 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
PubChem CID55538539
Molecular FormulaC22H29ClN6OS
Molecular Weight461.04 g/mol
Exact Mass460.18
IUPAC Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
SMILESCC(c1nnc(SCC(=O)NC2(C#N)CCCCCC2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C22H29ClN6OS/c1-16(28(2)3)20-26-27-21(29(20)18-10-8-17(23)9-11-18)31-14-19(30)25-22(15-24)12-6-4-5-7-13-22/h8-11,16H,4-7,12-14H2,1-3H3,(H,25,30)
InChIKeyRFABSACXYQSERM-UHFFFAOYSA-N
XLogP4.37
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 7170122
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 55309843
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[[(1R)-1-(4-chlorophenyl)ethyl]-methylamino]-N-(1-cyanocyclopentyl)acetamide
CID 95934995
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51637974
N'-[2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 40935203
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 41029847
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 4822981
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2129202
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 25329223

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide (CID 55538539) is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide is CC(c1nnc(SCC(=O)NC2(C#N)CCCCCC2)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The InChIKey is RFABSACXYQSERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6OS/c1-16(28(2)3)20-26-27-21(29(20)18-10-8-17(23)9-11-18)31-14-19(30)25-22(15-24)12-6-4-5-7-13-22/h8-11,16H,4-7,12-14H2,1-3H3,(H,25,30).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide has a molecular weight of 461.04 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide is sourced from PubChem (CID 55538539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).