3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine

C16H17ClN6 — CID 644484

IUPAC3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
SMILESCc1nc(N2CCCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C16H17ClN6/c1-11-18-15(22-8-4-5-9-22)14-16(19-11)23(21-20-14)10-12-6-2-3-7-13(12)17/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyQTBKAMVDHAOZBC-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.83
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine

3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine (PubChem CID 644484) has the molecular formula C16H17ClN6 and a molecular weight of 328.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
PubChem CID644484
Molecular FormulaC16H17ClN6
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC Name3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
SMILESCc1nc(N2CCCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C16H17ClN6/c1-11-18-15(22-8-4-5-9-22)14-16(19-11)23(21-20-14)10-12-6-2-3-7-13(12)17/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyQTBKAMVDHAOZBC-UHFFFAOYSA-N
XLogP2.83
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine (CID 644484) is 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine is Cc1nc(N2CCCC2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The InChIKey is QTBKAMVDHAOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6/c1-11-18-15(22-8-4-5-9-22)14-16(19-11)23(21-20-14)10-12-6-2-3-7-13(12)17/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine has a molecular weight of 328.81 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 644484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).