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

C15H15Cl2N5 — CID 150260042

IUPAC5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESCCCCc1nc(Cl)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C15H15Cl2N5/c1-2-3-8-12-18-14(17)13-15(19-12)22(21-20-13)9-10-6-4-5-7-11(10)16/h4-7H,2-3,8-9H2,1H3
InChIKeyGBJALSVMQPKVAQ-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.92
Rot. Bonds5

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

5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 150260042) has the molecular formula C15H15Cl2N5 and a molecular weight of 336.23 g/mol. Its IUPAC name is 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID150260042
Molecular FormulaC15H15Cl2N5
Molecular Weight336.23 g/mol
Exact Mass335.07
IUPAC Name5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESCCCCc1nc(Cl)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C15H15Cl2N5/c1-2-3-8-12-18-14(17)13-15(19-12)22(21-20-13)9-10-6-4-5-7-11(10)16/h4-7H,2-3,8-9H2,1H3
InChIKeyGBJALSVMQPKVAQ-UHFFFAOYSA-N
XLogP3.92
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 152530328
5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 152575673
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
CID 121320487
3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine
CID 19767721
ethyl 4-[(3-benzyl-5-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]benzoate
CID 3227835
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3228185
3-[(2-chlorophenyl)methyl]-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331732
azane;1-butyl-2-chlorobenzene
CID 19011342
1-[(2-chlorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542823
[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]hydrazine
CID 11780774
5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150363668
3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
CID 43816100

Frequently Asked Questions

What is the IUPAC name of 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine (CID 150260042) is 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine is CCCCc1nc(Cl)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is GBJALSVMQPKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5/c1-2-3-8-12-18-14(17)13-15(19-12)22(21-20-13)9-10-6-4-5-7-11(10)16/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 336.23 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 150260042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).