N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide

C16H16ClN5O2S — CID 42928939

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nc2ncccn2n1
InChIInChI=1S/C16H16ClN5O2S/c1-9-7-12(13(24-3)8-11(9)17)19-14(23)10(2)25-16-20-15-18-5-4-6-22(15)21-16/h4-8,10H,1-3H3,(H,19,23)
InChIKeyKINZWGSFHXTVKW-UHFFFAOYSA-N
MW377.86 g/mol
LogP3.21
Rot. Bonds5

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide (PubChem CID 42928939) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
PubChem CID42928939
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nc2ncccn2n1
InChIInChI=1S/C16H16ClN5O2S/c1-9-7-12(13(24-3)8-11(9)17)19-14(23)10(2)25-16-20-15-18-5-4-6-22(15)21-16/h4-8,10H,1-3H3,(H,19,23)
InChIKeyKINZWGSFHXTVKW-UHFFFAOYSA-N
XLogP3.21
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-pyrazol-1-ylpropanamide
CID 42884870
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
(2S)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351328
N-[(2-chlorophenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 42928937
(2R)-N-cycloheptyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 41354115
N-(4-acetylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 46675895
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383711
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 43014608
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43018016
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888624
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanamide
CID 24601195

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide (CID 42928939) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nc2ncccn2n1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide?
The InChIKey is KINZWGSFHXTVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c1-9-7-12(13(24-3)8-11(9)17)19-14(23)10(2)25-16-20-15-18-5-4-6-22(15)21-16/h4-8,10H,1-3H3,(H,19,23).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide has a molecular weight of 377.86 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide is sourced from PubChem (CID 42928939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).