2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H19N7OS — CID 162659557

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)c1
InChIInChI=1S/C21H19N7OS/c1-13-10-19(23-14-6-5-7-15(11-14)29-2)28-20(22-13)26-21(27-28)30-12-18-24-16-8-3-4-9-17(16)25-18/h3-11,23H,12H2,1-2H3,(H,24,25)
InChIKeyXTTOGFYLWHCQHI-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.35
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162659557) has the molecular formula C21H19N7OS and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162659557
Molecular FormulaC21H19N7OS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)c1
InChIInChI=1S/C21H19N7OS/c1-13-10-19(23-14-6-5-7-15(11-14)29-2)28-20(22-13)26-21(27-28)30-12-18-24-16-8-3-4-9-17(16)25-18/h3-11,23H,12H2,1-2H3,(H,24,25)
InChIKeyXTTOGFYLWHCQHI-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-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
CID 1241061
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CID 6738050
6-methoxy-1H-pyrazolo[3,4-b]quinoxalin-3-amine
CID 395806
2-({[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1H-benzimidazole
CID 1264486
4-amino-5-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)-1,3-thiazole-2(3H)-thione
CID 4451657
3-Isopropylsulfanyl-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
CID 5770870
N-(3-Methoxy-phenyl)-2-(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 24793614
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CID 70685399
2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 137635634
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162646804
2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162661964
2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-6-methoxy-1H-benzimidazole
CID 71547547

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162659557) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-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-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1cccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XTTOGFYLWHCQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS/c1-13-10-19(23-14-6-5-7-15(11-14)29-2)28-20(22-13)26-21(27-28)30-12-18-24-16-8-3-4-9-17(16)25-18/h3-11,23H,12H2,1-2H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-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-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162659557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).