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

C21H20ClN5 — CID 121320487

IUPAC5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(-c2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C21H20ClN5/c1-21(2,3)20-23-17(14-9-5-4-6-10-14)18-19(24-20)27(26-25-18)13-15-11-7-8-12-16(15)22/h4-12H,13H2,1-3H3
InChIKeyZXFVLGWJDPBGAT-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.89
Rot. Bonds3

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

5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine (PubChem CID 121320487) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
PubChem CID121320487
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(-c2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C21H20ClN5/c1-21(2,3)20-23-17(14-9-5-4-6-10-14)18-19(24-20)27(26-25-18)13-15-11-7-8-12-16(15)22/h4-12H,13H2,1-3H3
InChIKeyZXFVLGWJDPBGAT-UHFFFAOYSA-N
XLogP4.89
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
CID 121320655
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3228185
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidine
CID 138602906
4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(difluoromethyl)butan-1-ol
CID 130245503
7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 123522163
N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3224384
3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320519
5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150260042
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
7-(3-benzyltriazol-4-yl)-5-tert-butyl-3-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
CID 121320473
3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine
CID 19767721
5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene
CID 16667807

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine (CID 121320487) is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(-c2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine?
The InChIKey is ZXFVLGWJDPBGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-21(2,3)20-23-17(14-9-5-4-6-10-14)18-19(24-20)27(26-25-18)13-15-11-7-8-12-16(15)22/h4-12H,13H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine?
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine has a molecular weight of 377.88 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).