2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H19N7OS — CID 162646804

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1
InChIInChI=1S/C21H19N7OS/c1-13-11-19(23-14-7-9-15(29-2)10-8-14)28-20(22-13)26-21(27-28)30-12-18-24-16-5-3-4-6-17(16)25-18/h3-11,23H,12H2,1-2H3,(H,24,25)
InChIKeyMLEDLOYCATXRAG-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.35
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162646804) has the molecular formula C21H19N7OS and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162646804
Molecular FormulaC21H19N7OS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1
InChIInChI=1S/C21H19N7OS/c1-13-11-19(23-14-7-9-15(29-2)10-8-14)28-20(22-13)26-21(27-28)30-12-18-24-16-5-3-4-6-17(16)25-18/h3-11,23H,12H2,1-2H3,(H,24,25)
InChIKeyMLEDLOYCATXRAG-UHFFFAOYSA-N
XLogP4.35
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-({[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
CID 665365
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)quinoxalin-2-amine
CID 914394
2-[4-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
CID 1241061
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 6738050
2-({[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1H-benzimidazole
CID 1264486
2-[4-Allyl-5-(3-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
CID 3809942
3-Isopropylsulfanyl-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
CID 5770870
2H-1,2,4-Triazino[5,6-B]indole, 8-ethoxy-3-(2-propenylthio)-
CID 5771050
N4-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-A]quinoxaline-1,4-diamine
CID 15990168
N-(4-methoxyphenyl)-4-(2-methylbenzimidazol-1-yl)-1,3-thiazol-2-amine
CID 16086305
N-(3-Methoxy-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 24762143
N-(2,5-dimethylpyrazol-3-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 70685399

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162646804) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MLEDLOYCATXRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS/c1-13-11-19(23-14-7-9-15(29-2)10-8-14)28-20(22-13)26-21(27-28)30-12-18-24-16-5-3-4-6-17(16)25-18/h3-11,23H,12H2,1-2H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 417.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162646804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).