1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone

C22H19N7OS — CID 162671891

IUPAC1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1
InChIInChI=1S/C22H19N7OS/c1-13-11-20(24-16-9-7-15(8-10-16)14(2)30)29-21(23-13)27-22(28-29)31-12-19-25-17-5-3-4-6-18(17)26-19/h3-11,24H,12H2,1-2H3,(H,25,26)
InChIKeyXWHDKXWIFAFCRE-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.55
Rot. Bonds6

About 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone

1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone (PubChem CID 162671891) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone
PubChem CID162671891
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1
InChIInChI=1S/C22H19N7OS/c1-13-11-20(24-16-9-7-15(8-10-16)14(2)30)29-21(23-13)27-22(28-29)31-12-19-25-17-5-3-4-6-18(17)26-19/h3-11,24H,12H2,1-2H3,(H,25,26)
InChIKeyXWHDKXWIFAFCRE-UHFFFAOYSA-N
XLogP4.55
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-(4-Chloro-phenyl)-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-ethanone
CID 5714672
CID 162366971
CID 162366971
4-Methyl-benzoic acid N'-[2-(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetyl]-hydrazide
CID 5771261
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 5190924
N-(2-aminophenyl)-4-[[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
CID 153528564
N-(2-aminophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
CID 153528586
Antiproliferative agent-5
CID 162643117
1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 5390521
N-{4-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 653908
N-[1-(1H-benzimidazol-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-fluorobenzamide
CID 666262
2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone
CID 2894525
4-Methyl-benzoic acid N'-[2-(6-fluoro-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetyl]-hydrazide
CID 5770206

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone (CID 162671891) is 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1.
What is the InChIKey of 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone?
The InChIKey is XWHDKXWIFAFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-13-11-20(24-16-9-7-15(8-10-16)14(2)30)29-21(23-13)27-22(28-29)31-12-19-25-17-5-3-4-6-18(17)26-19/h3-11,24H,12H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone?
1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone has a molecular weight of 429.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone is sourced from PubChem (CID 162671891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).