5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine

C17H16Cl2N6 — CID 23605662

IUPAC5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine
SMILESCn1nnc2c(N3CC=CCC3)nc(Cc3ccc(Cl)cc3Cl)nc21
InChIInChI=1S/C17H16Cl2N6/c1-24-16-15(22-23-24)17(25-7-3-2-4-8-25)21-14(20-16)9-11-5-6-12(18)10-13(11)19/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyIMEMLBSPOGUWIH-UHFFFAOYSA-N
MW375.26 g/mol
LogP3.42
Rot. Bonds3

About 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine

5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine (PubChem CID 23605662) has the molecular formula C17H16Cl2N6 and a molecular weight of 375.26 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine
PubChem CID23605662
Molecular FormulaC17H16Cl2N6
Molecular Weight375.26 g/mol
Exact Mass374.08
IUPAC Name5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine
SMILESCn1nnc2c(N3CC=CCC3)nc(Cc3ccc(Cl)cc3Cl)nc21
InChIInChI=1S/C17H16Cl2N6/c1-24-16-15(22-23-24)17(25-7-3-2-4-8-25)21-14(20-16)9-11-5-6-12(18)10-13(11)19/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyIMEMLBSPOGUWIH-UHFFFAOYSA-N
XLogP3.42
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine (CID 23605662) is 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine is Cn1nnc2c(N3CC=CCC3)nc(Cc3ccc(Cl)cc3Cl)nc21.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine?
The InChIKey is IMEMLBSPOGUWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6/c1-24-16-15(22-23-24)17(25-7-3-2-4-8-25)21-14(20-16)9-11-5-6-12(18)10-13(11)19/h2-3,5-6,10H,4,7-9H2,1H3.
What are the key properties of 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine?
5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine has a molecular weight of 375.26 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methyl]-7-(3,6-dihydro-2H-pyridin-1-yl)-3-methyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 23605662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).