1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid

C14H16N8O2 — CID 167892498

IUPAC1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nnc2c(N3CCCC3Cn3cc(C(=O)O)nn3)nccn12
InChIInChI=1S/C14H16N8O2/c1-9-16-18-13-12(15-4-6-21(9)13)22-5-2-3-10(22)7-20-8-11(14(23)24)17-19-20/h4,6,8,10H,2-3,5,7H2,1H3,(H,23,24)
InChIKeyAIDDVXABOMEDIP-UHFFFAOYSA-N
MW328.34 g/mol
LogP0.39
Rot. Bonds4

About 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid

1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid (PubChem CID 167892498) has the molecular formula C14H16N8O2 and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
PubChem CID167892498
Molecular FormulaC14H16N8O2
Molecular Weight328.34 g/mol
Exact Mass328.14
IUPAC Name1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nnc2c(N3CCCC3Cn3cc(C(=O)O)nn3)nccn12
InChIInChI=1S/C14H16N8O2/c1-9-16-18-13-12(15-4-6-21(9)13)22-5-2-3-10(22)7-20-8-11(14(23)24)17-19-20/h4,6,8,10H,2-3,5,7H2,1H3,(H,23,24)
InChIKeyAIDDVXABOMEDIP-UHFFFAOYSA-N
XLogP0.39
TPSA114.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidine-2-carboxylate
CID 115538281
1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
CID 167903166
8-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 103198327
[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165435128
N-methyl-1-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)morpholin-3-yl]methanamine
CID 83105530
2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56806210
6-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122048644
8-(2,5-diethylpiperazin-1-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 64979253
1-(2,3-dihydroindol-1-yl)-2-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-4-yl]ethanone
CID 171997570
[(3S)-1,1-dioxothiolan-3-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methanone
CID 129417782
2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]-1-piperidin-1-ylethanone
CID 115677808
8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazine
CID 136582369

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid (CID 167892498) is 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid is Cc1nnc2c(N3CCCC3Cn3cc(C(=O)O)nn3)nccn12.
What is the InChIKey of 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is AIDDVXABOMEDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O2/c1-9-16-18-13-12(15-4-6-21(9)13)22-5-2-3-10(22)7-20-8-11(14(23)24)17-19-20/h4,6,8,10H,2-3,5,7H2,1H3,(H,23,24).
What are the key properties of 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 328.34 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 167892498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).