N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide

C18H20N6OS — CID 100709208

IUPACN-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
SMILESCc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)CSCc3ccccn3)n2)c1
InChIInChI=1S/C18H20N6OS/c1-12-6-8-20-15(9-12)18-22-17(23-24-18)13(2)21-16(25)11-26-10-14-5-3-4-7-19-14/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,23,24)/t13-/m1/s1
InChIKeyHYFRGVHYLRAFSW-CYBMUJFWSA-N
MW368.47 g/mol
LogP2.68
Rot. Bonds7

About N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide

N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide (PubChem CID 100709208) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
PubChem CID100709208
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC NameN-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
SMILESCc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)CSCc3ccccn3)n2)c1
InChIInChI=1S/C18H20N6OS/c1-12-6-8-20-15(9-12)18-22-17(23-24-18)13(2)21-16(25)11-26-10-14-5-3-4-7-19-14/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,23,24)/t13-/m1/s1
InChIKeyHYFRGVHYLRAFSW-CYBMUJFWSA-N
XLogP2.68
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 95287151
5-benzyl-1-methyl-N-[1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]pyrazole-4-carboxamide
CID 166227564
2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722961
N-(2-hydroxypropyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 110901648
2-(pyridin-2-ylmethylsulfanyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 55825302
N-[4-(4-methoxyphenyl)butan-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 51095218
N-[2-(methylamino)propyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 120827351
N-(2-hydroxy-2,3-dimethylbutyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 111484028
N-[2-[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]ethyl]benzamide
CID 51085850
N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 51128562
N-(2-hydroxyethyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 110901516
N-[(1S)-2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-2-pyridin-2-ylacetamide
CID 99973307

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide (CID 100709208) is N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide is Cc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)CSCc3ccccn3)n2)c1.
What is the InChIKey of N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
The InChIKey is HYFRGVHYLRAFSW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-12-6-8-20-15(9-12)18-22-17(23-24-18)13(2)21-16(25)11-26-10-14-5-3-4-7-19-14/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,23,24)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide has a molecular weight of 368.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 100709208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).