2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine

C11H12ClN7 — CID 104787488

IUPAC2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine
SMILESCCc1nc(CC)n(-c2nc(Cl)nc3nc[nH]c23)n1
InChIInChI=1S/C11H12ClN7/c1-3-6-15-7(4-2)19(18-6)10-8-9(14-5-13-8)16-11(12)17-10/h5H,3-4H2,1-2H3,(H,13,14,16,17)
InChIKeyOLJJWEDKJGBDAY-UHFFFAOYSA-N
MW277.72 g/mol
LogP1.71
Rot. Bonds3

About 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine

2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine (PubChem CID 104787488) has the molecular formula C11H12ClN7 and a molecular weight of 277.72 g/mol. Its IUPAC name is 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine.

Molecular Properties

Compound Name2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine
PubChem CID104787488
Molecular FormulaC11H12ClN7
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine
SMILESCCc1nc(CC)n(-c2nc(Cl)nc3nc[nH]c23)n1
InChIInChI=1S/C11H12ClN7/c1-3-6-15-7(4-2)19(18-6)10-8-9(14-5-13-8)16-11(12)17-10/h5H,3-4H2,1-2H3,(H,13,14,16,17)
InChIKeyOLJJWEDKJGBDAY-UHFFFAOYSA-N
XLogP1.71
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethyl-7H-purin-2-amine
CID 114786743
3,6-dichloro-5-(3,5-diethyl-1,2,4-triazol-1-yl)-1,2,4-triazine
CID 81035222
5-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-fluoropyridine
CID 79728001
2,6-dichloro-7H-purine
CID 10750289
5-chloro-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylpyrimidin-2-amine
CID 80867774
5-chloro-7-ethyl-1H-imidazo[4,5-b]pyridine
CID 177331332
[5-chloro-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-yl]hydrazine
CID 80904057
2-chloro-N-ethyl-N-propan-2-yl-7H-purin-6-amine
CID 104787141
2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine
CID 104787375
2-chloro-6-(2-methylpiperidin-1-yl)-7H-purine
CID 104787123
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-(chloromethyl)-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyrazine
CID 66466424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine?
The IUPAC name of 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine (CID 104787488) is 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine.
What is the SMILES notation for 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine?
The canonical SMILES for 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine is CCc1nc(CC)n(-c2nc(Cl)nc3nc[nH]c23)n1.
What is the InChIKey of 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine?
The InChIKey is OLJJWEDKJGBDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN7/c1-3-6-15-7(4-2)19(18-6)10-8-9(14-5-13-8)16-11(12)17-10/h5H,3-4H2,1-2H3,(H,13,14,16,17).
What are the key properties of 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine?
2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine has a molecular weight of 277.72 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine is sourced from PubChem (CID 104787488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).