2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C19H23N5OS — CID 2340330

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCc1cc(C)n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc2n1
InChIInChI=1S/C19H23N5OS/c1-13(9-10-16-7-5-4-6-8-16)20-17(25)12-26-19-23-22-18-21-14(2)11-15(3)24(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,20,25)/t13-/m0/s1
InChIKeyYLZIHTVXHNOWJO-ZDUSSCGKSA-N
MW369.49 g/mol
LogP2.97
Rot. Bonds7

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 2340330) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID2340330
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCc1cc(C)n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc2n1
InChIInChI=1S/C19H23N5OS/c1-13(9-10-16-7-5-4-6-8-16)20-17(25)12-26-19-23-22-18-21-14(2)11-15(3)24(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,20,25)/t13-/m0/s1
InChIKeyYLZIHTVXHNOWJO-ZDUSSCGKSA-N
XLogP2.97
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 45351545
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7940280
N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 4882757
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42902692
N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42427746
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7558754
N-carbamoyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906944
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 7907006
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 7940407
N'-acetyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetohydrazide
CID 7940292
2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45390554
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7426941

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 2340330) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is Cc1cc(C)n2c(SCC(=O)N[C@@H](C)CCc3ccccc3)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is YLZIHTVXHNOWJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-13(9-10-16-7-5-4-6-8-16)20-17(25)12-26-19-23-22-18-21-14(2)11-15(3)24(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,20,25)/t13-/m0/s1.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 2340330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).