2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide

C17H19N5O2S — CID 46435734

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc3cc(C)nc(C)n23)cc1
InChIInChI=1S/C17H19N5O2S/c1-10-9-15-20-21-17(22(15)12(3)18-10)25-11(2)16(23)19-13-5-7-14(24-4)8-6-13/h5-9,11H,1-4H3,(H,19,23)
InChIKeyIUFQCHVXPXGVJH-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.87
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 46435734) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
PubChem CID46435734
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc3cc(C)nc(C)n23)cc1
InChIInChI=1S/C17H19N5O2S/c1-10-9-15-20-21-17(22(15)12(3)18-10)25-11(2)16(23)19-13-5-7-14(24-4)8-6-13/h5-9,11H,1-4H3,(H,19,23)
InChIKeyIUFQCHVXPXGVJH-UHFFFAOYSA-N
XLogP2.87
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 46480365
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 42960229
(2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40973914
N-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 46513852
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 55309057
(2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939111
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
(2R)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939114
N-(2,3-dihydro-1H-inden-5-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 16567178
(2R)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464589
(2S)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464587
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 46435734) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)Sc2nnc3cc(C)nc(C)n23)cc1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is IUFQCHVXPXGVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-10-9-15-20-21-17(22(15)12(3)18-10)25-11(2)16(23)19-13-5-7-14(24-4)8-6-13/h5-9,11H,1-4H3,(H,19,23).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 357.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 46435734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).