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

C18H22N6O2 — CID 67250422

IUPAC[8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid
SMILESCc1cccc(CCNc2nccn3c(N(C(=O)O)C(C)C)nnc23)c1
InChIInChI=1S/C18H22N6O2/c1-12(2)24(18(25)26)17-22-21-16-15(20-9-10-23(16)17)19-8-7-14-6-4-5-13(3)11-14/h4-6,9-12H,7-8H2,1-3H3,(H,19,20)(H,25,26)
InChIKeyVNUAWHATUGZVIQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.98
Rot. Bonds6

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

[8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid (PubChem CID 67250422) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid
PubChem CID67250422
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid
SMILESCc1cccc(CCNc2nccn3c(N(C(=O)O)C(C)C)nnc23)c1
InChIInChI=1S/C18H22N6O2/c1-12(2)24(18(25)26)17-22-21-16-15(20-9-10-23(16)17)19-8-7-14-6-4-5-13(3)11-14/h4-6,9-12H,7-8H2,1-3H3,(H,19,20)(H,25,26)
InChIKeyVNUAWHATUGZVIQ-UHFFFAOYSA-N
XLogP2.98
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid (CID 67250422) is [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid is Cc1cccc(CCNc2nccn3c(N(C(=O)O)C(C)C)nnc23)c1.
What is the InChIKey of [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid?
The InChIKey is VNUAWHATUGZVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12(2)24(18(25)26)17-22-21-16-15(20-9-10-23(16)17)19-8-7-14-6-4-5-13(3)11-14/h4-6,9-12H,7-8H2,1-3H3,(H,19,20)(H,25,26).
What are the key properties of [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid?
[8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid has a molecular weight of 354.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(3-methylphenyl)ethylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 67250422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).