[8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid

C18H22N6O3 — CID 67250729

IUPAC[8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid
SMILESCOc1cccc(CCNc2nccn3c(N(C(=O)O)C(C)C)nnc23)c1
InChIInChI=1S/C18H22N6O3/c1-12(2)24(18(25)26)17-22-21-16-15(20-9-10-23(16)17)19-8-7-13-5-4-6-14(11-13)27-3/h4-6,9-12H,7-8H2,1-3H3,(H,19,20)(H,25,26)
InChIKeyZKUNGYFDUJJYNX-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.68
Rot. Bonds7

About [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid

[8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid (PubChem CID 67250729) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid
PubChem CID67250729
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name[8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid
SMILESCOc1cccc(CCNc2nccn3c(N(C(=O)O)C(C)C)nnc23)c1
InChIInChI=1S/C18H22N6O3/c1-12(2)24(18(25)26)17-22-21-16-15(20-9-10-23(16)17)19-8-7-13-5-4-6-14(11-13)27-3/h4-6,9-12H,7-8H2,1-3H3,(H,19,20)(H,25,26)
InChIKeyZKUNGYFDUJJYNX-UHFFFAOYSA-N
XLogP2.68
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[8-(3-methylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid
CID 67250361
3-[2-(3-methoxyphenyl)ethylamino]-1-methylpyrazin-2-one
CID 103702647
3-amino-2-[2-(3-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 107856230
2-[2-(3-methoxyphenyl)ethylamino]-4-methylpyridine-3-carboxylic acid
CID 107854772
3-fluoro-N-[2-(3-methoxyphenyl)ethyl]pyridin-2-amine
CID 103741704
3-[2-(3-methoxyphenyl)ethylamino]-1H-pyrazin-2-one
CID 103702655
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methoxyphenyl)pyrazin-2-one
CID 20941622
5-[2-(3-methoxyphenyl)ethylamino]furan-2-carboxylic acid
CID 114009306
2-chloro-4-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxamide
CID 154628241
N-benzyl-4-[2-(3-methoxyphenyl)ethylamino]-N-methylpyridine-2-carboxamide
CID 109210893
N-[2-(3-methoxyphenyl)ethyl]furo[3,2-c]pyridin-4-amine
CID 103702656
5-[2-(3-methoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 107853484

Frequently Asked Questions

What is the IUPAC name of [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid (CID 67250729) is [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid is COc1cccc(CCNc2nccn3c(N(C(=O)O)C(C)C)nnc23)c1.
What is the InChIKey of [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid?
The InChIKey is ZKUNGYFDUJJYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-12(2)24(18(25)26)17-22-21-16-15(20-9-10-23(16)17)19-8-7-13-5-4-6-14(11-13)27-3/h4-6,9-12H,7-8H2,1-3H3,(H,19,20)(H,25,26).
What are the key properties of [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid?
[8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid has a molecular weight of 370.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(3-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 67250729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).