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

C16H14N6OS — CID 2126064

IUPACN-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2c(SCC(=O)Nc3ccccc3C#N)nnc2n1
InChIInChI=1S/C16H14N6OS/c1-10-7-11(2)22-15(18-10)20-21-16(22)24-9-14(23)19-13-6-4-3-5-12(13)8-17/h3-7H,9H2,1-2H3,(H,19,23)
InChIKeyXTEUBUXGHMLEPC-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.34
Rot. Bonds4

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

N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 2126064) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID2126064
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC NameN-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2c(SCC(=O)Nc3ccccc3C#N)nnc2n1
InChIInChI=1S/C16H14N6OS/c1-10-7-11(2)22-15(18-10)20-21-16(22)24-9-14(23)19-13-6-4-3-5-12(13)8-17/h3-7H,9H2,1-2H3,(H,19,23)
InChIKeyXTEUBUXGHMLEPC-UHFFFAOYSA-N
XLogP2.34
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.34
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
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
N-(2-cyanophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862521
2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 16299919
4-{[(5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]methyl}benzonitrile
CID 709415
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 851325
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-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2339896
N-(2,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2389324

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 2126064) is N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(C)n2c(SCC(=O)Nc3ccccc3C#N)nnc2n1.
What is the InChIKey of N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is XTEUBUXGHMLEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-10-7-11(2)22-15(18-10)20-21-16(22)24-9-14(23)19-13-6-4-3-5-12(13)8-17/h3-7H,9H2,1-2H3,(H,19,23).
What are the key properties of N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 338.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2126064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).