5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile

C16H12N8O — CID 158557421

IUPAC5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc3cnc(Cc4[nH]cnc4C#N)nc32)cc1
InChIInChI=1S/C16H12N8O/c1-25-11-4-2-10(3-5-11)24-16-14(22-23-24)8-18-15(21-16)6-12-13(7-17)20-9-19-12/h2-5,8-9H,6H2,1H3,(H,19,20)
InChIKeyHQLPXEHQDMJJBE-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.40
Rot. Bonds4

About 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile

5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile (PubChem CID 158557421) has the molecular formula C16H12N8O and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile
PubChem CID158557421
Molecular FormulaC16H12N8O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc3cnc(Cc4[nH]cnc4C#N)nc32)cc1
InChIInChI=1S/C16H12N8O/c1-25-11-4-2-10(3-5-11)24-16-14(22-23-24)8-18-15(21-16)6-12-13(7-17)20-9-19-12/h2-5,8-9H,6H2,1H3,(H,19,20)
InChIKeyHQLPXEHQDMJJBE-UHFFFAOYSA-N
XLogP1.40
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-methoxyphenyl)-5-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 152833129
cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 159578665
4-[2-[4-[5-[(1-methylpyrazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]ethyl]morpholine
CID 158742604
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 152943522
3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 161476016
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile
CID 118659313
3-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
3-(4-methoxyphenyl)-5-methyltriazolo[4,5-b]pyridine
CID 89432212
3-(5-methoxy-2-pyridinyl)-5-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 160579566
(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]oxolan-3-amine
CID 90389930
tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 162046614

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile (CID 158557421) is 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile is COc1ccc(-n2nnc3cnc(Cc4[nH]cnc4C#N)nc32)cc1.
What is the InChIKey of 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile?
The InChIKey is HQLPXEHQDMJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O/c1-25-11-4-2-10(3-5-11)24-16-14(22-23-24)8-18-15(21-16)6-12-13(7-17)20-9-19-12/h2-5,8-9H,6H2,1H3,(H,19,20).
What are the key properties of 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile?
5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile has a molecular weight of 332.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 158557421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).