N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide

C16H15N5O2S — CID 2094380

IUPACN-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
SMILESCc1cc(C)n2nc(SCC(=O)NC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C16H15N5O2S/c1-10-8-11(2)21-15(17-10)19-16(20-21)24-9-13(22)18-14(23)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,22,23)
InChIKeyFBCSTYKTQQTGBD-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.79
Rot. Bonds4

About N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide

N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide (PubChem CID 2094380) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
PubChem CID2094380
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC NameN-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
SMILESCc1cc(C)n2nc(SCC(=O)NC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C16H15N5O2S/c1-10-8-11(2)21-15(17-10)19-16(20-21)24-9-13(22)18-14(23)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,22,23)
InChIKeyFBCSTYKTQQTGBD-UHFFFAOYSA-N
XLogP1.79
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228
N-benzyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 4117175
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 5161833
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1249322
2-(5-Amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-N-phenyl-acetamide
CID 1434077
N-(3-acetylphenyl)-5,7-dimethyl-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 2237122
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2473957
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2587014
3-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2587357
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 3662761

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide (CID 2094380) is N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide is Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccccc3)nc2n1.
What is the InChIKey of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide?
The InChIKey is FBCSTYKTQQTGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-10-8-11(2)21-15(17-10)19-16(20-21)24-9-13(22)18-14(23)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,22,23).
What are the key properties of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide?
N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide has a molecular weight of 341.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 2094380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).