(3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid

C14H20N6O2S — CID 129072652

IUPAC(3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid
SMILESCC[C@H]1CN(C(=O)O)CCN1c1nc(SC)nc2c(C)cnn12
InChIInChI=1S/C14H20N6O2S/c1-4-10-8-18(14(21)22)5-6-19(10)13-17-12(23-3)16-11-9(2)7-15-20(11)13/h7,10H,4-6,8H2,1-3H3,(H,21,22)/t10-/m0/s1
InChIKeyZNARLRGXKLQYBP-JTQLQIEISA-N
MW336.42 g/mol
LogP1.73
Rot. Bonds3

About (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid

(3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid (PubChem CID 129072652) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid
PubChem CID129072652
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name(3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid
SMILESCC[C@H]1CN(C(=O)O)CCN1c1nc(SC)nc2c(C)cnn12
InChIInChI=1S/C14H20N6O2S/c1-4-10-8-18(14(21)22)5-6-19(10)13-17-12(23-3)16-11-9(2)7-15-20(11)13/h7,10H,4-6,8H2,1-3H3,(H,21,22)/t10-/m0/s1
InChIKeyZNARLRGXKLQYBP-JTQLQIEISA-N
XLogP1.73
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate
CID 140783558
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate
CID 140783560
(3S)-4-(2-amino-8-chloropyrazolo[1,5-a][1,3,5]triazin-4-yl)-N-(2,6-dimethoxy-3-pyridinyl)-3-ethylpiperazine-1-carboxamide
CID 129072614
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325188
tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate
CID 140731421
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325231
4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135378726
(2,4-dimethylpyrimidin-5-yl)-[(3R)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 97142002
5-tert-butyl-3-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 104708911
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid (CID 129072652) is (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid is CC[C@H]1CN(C(=O)O)CCN1c1nc(SC)nc2c(C)cnn12.
What is the InChIKey of (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is ZNARLRGXKLQYBP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-4-10-8-18(14(21)22)5-6-19(10)13-17-12(23-3)16-11-9(2)7-15-20(11)13/h7,10H,4-6,8H2,1-3H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid?
(3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 336.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 129072652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).