6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H19N7 — CID 50955589

IUPAC6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(C)c1CCc1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C18H19N7/c1-12-15(13(2)25-18(21-12)19-11-20-25)8-9-16-22-17(24-23-16)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,22,23,24)
InChIKeyQDMKHHQZKRNRQS-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.24
Rot. Bonds5

About 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 50955589) has the molecular formula C18H19N7 and a molecular weight of 333.40 g/mol. Its IUPAC name is 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID50955589
Molecular FormulaC18H19N7
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(C)c1CCc1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C18H19N7/c1-12-15(13(2)25-18(21-12)19-11-20-25)8-9-16-22-17(24-23-16)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,22,23,24)
InChIKeyQDMKHHQZKRNRQS-UHFFFAOYSA-N
XLogP2.24
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]acetate
CID 51180851
6-benzyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 6501344
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55479794
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818191
3-(2-phenylethyl)-5-propyl-1H-1,2,4-triazole
CID 61337716
2-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 6472403
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylphenyl)propanamide
CID 9404077
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 20863535
(4-phenylphenyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 51109872
5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
CID 50958608
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762020
6-benzyl-7-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762019

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 50955589) is 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncnn2c(C)c1CCc1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QDMKHHQZKRNRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7/c1-12-15(13(2)25-18(21-12)19-11-20-25)8-9-16-22-17(24-23-16)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,22,23,24).
What are the key properties of 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 333.40 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 50955589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).