5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine

C18H21ClN6 — CID 3228185

IUPAC5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C18H21ClN6/c1-5-10-20-15-14-16(22-17(21-15)18(2,3)4)25(24-23-14)11-12-8-6-7-9-13(12)19/h5-9H,1,10-11H2,2-4H3,(H,20,21,22)
InChIKeyZCMFVJTURQEQGU-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.82
Rot. Bonds5

About 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine

5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228185) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228185
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C18H21ClN6/c1-5-10-20-15-14-16(22-17(21-15)18(2,3)4)25(24-23-14)11-12-8-6-7-9-13(12)19/h5-9H,1,10-11H2,2-4H3,(H,20,21,22)
InChIKeyZCMFVJTURQEQGU-UHFFFAOYSA-N
XLogP3.82
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
CID 121320487
N-benzyl-3-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3224384
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
CID 121320655
3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3231161
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidine
CID 138602906
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
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
5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10824613
[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]hydrazine
CID 11780774
3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
CID 43816100
5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150260042

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine (CID 3228185) is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine is C=CCNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ZCMFVJTURQEQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-5-10-20-15-14-16(22-17(21-15)18(2,3)4)25(24-23-14)11-12-8-6-7-9-13(12)19/h5-9H,1,10-11H2,2-4H3,(H,20,21,22).
What are the key properties of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine?
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 356.86 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).