5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine

C22H22ClN5O — CID 121320495

IUPAC5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine
SMILESCOc1ccc(-c2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClN5O/c1-22(2,3)21-24-18(14-9-11-16(29-4)12-10-14)19-20(25-21)28(27-26-19)13-15-7-5-6-8-17(15)23/h5-12H,13H2,1-4H3
InChIKeyWRJXSJSMGWIEBI-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.90
Rot. Bonds4

About 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine

5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine (PubChem CID 121320495) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine
PubChem CID121320495
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine
SMILESCOc1ccc(-c2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClN5O/c1-22(2,3)21-24-18(14-9-11-16(29-4)12-10-14)19-20(25-21)28(27-26-19)13-15-7-5-6-8-17(15)23/h5-12H,13H2,1-4H3
InChIKeyWRJXSJSMGWIEBI-UHFFFAOYSA-N
XLogP4.90
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,8-Dichloro-2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 72705473
6,8-Dichloro-2-(2-(1-(4-methoxybenzyl)-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl)ethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 72705474
6-{[(4-chlorophenyl)methyl]amino}-9-[(4-methoxyphenyl)methyl]-9H-purine-2-carbonitrile
CID 24778445
(7-(2,4-Dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine
CID 11531704
4-(4-Methoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767127
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine
CID 135156151
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(3-methoxyphenyl)piperazin-1-yl]purine
CID 135156250
4-(Azetidin-1-yl)-5-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68182126
9-Butyl-8-(2-chloro-5-methoxy-benzyl)-9H-purin-6-ylamine
CID 11581013
N-[(2-methoxyphenyl)methyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinamine
CID 655157
[3-(2-Chloro-benzyl)-5-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(3,4-dimethoxy-phenyl)-amine
CID 3228248
Benzo[1,3]dioxol-5-ylmethyl-[5-tert-butyl-3-(2-chloro-benzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-amine
CID 9549595

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine (CID 121320495) is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine is COc1ccc(-c2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)cc1.
What is the InChIKey of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine?
The InChIKey is WRJXSJSMGWIEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-22(2,3)21-24-18(14-9-11-16(29-4)12-10-14)19-20(25-21)28(27-26-19)13-15-7-5-6-8-17(15)23/h5-12H,13H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine has a molecular weight of 407.91 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).