N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H23N5OS — CID 29349191

IUPACN-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2C)c1
InChIInChI=1S/C19H23N5OS/c1-14-7-6-8-15(11-14)17-22-23-18(24(17)2)26-12-16(25)21-19(13-20)9-4-3-5-10-19/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,21,25)
InChIKeyQDZLANIVHGABTG-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.23
Rot. Bonds5

About N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 29349191) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID29349191
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC NameN-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2C)c1
InChIInChI=1S/C19H23N5OS/c1-14-7-6-8-15(11-14)17-22-23-18(24(17)2)26-12-16(25)21-19(13-20)9-4-3-5-10-19/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,21,25)
InChIKeyQDZLANIVHGABTG-UHFFFAOYSA-N
XLogP3.23
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclopentyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46793352
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 7170122
N-(1-cyanocyclohexyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 17398131
N-(1-cyanocyclohexyl)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30027943
N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30669235
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729974
N-(1-cyanocyclohexyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4819467
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729998
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
CID 134018035
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(1-cyanocyclohexyl)acetamide
CID 29484884
N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980248

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 29349191) is N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2C)c1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QDZLANIVHGABTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-14-7-6-8-15(11-14)17-22-23-18(24(17)2)26-12-16(25)21-19(13-20)9-4-3-5-10-19/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,21,25).
What are the key properties of N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 29349191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).