4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine

C18H28N6O — CID 136572946

IUPAC4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
SMILESCC(C)C1CN(c2nnc(-c3cnccn3)n2CC(C)(C)C)CCO1
InChIInChI=1S/C18H28N6O/c1-13(2)15-11-23(8-9-25-15)17-22-21-16(14-10-19-6-7-20-14)24(17)12-18(3,4)5/h6-7,10,13,15H,8-9,11-12H2,1-5H3
InChIKeyHAKGBRKVBPORGB-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.64
Rot. Bonds4

About 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine

4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine (PubChem CID 136572946) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
PubChem CID136572946
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
SMILESCC(C)C1CN(c2nnc(-c3cnccn3)n2CC(C)(C)C)CCO1
InChIInChI=1S/C18H28N6O/c1-13(2)15-11-23(8-9-25-15)17-22-21-16(14-10-19-6-7-20-14)24(17)12-18(3,4)5/h6-7,10,13,15H,8-9,11-12H2,1-5H3
InChIKeyHAKGBRKVBPORGB-UHFFFAOYSA-N
XLogP2.64
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine (CID 136572946) is 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine is CC(C)C1CN(c2nnc(-c3cnccn3)n2CC(C)(C)C)CCO1.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The InChIKey is HAKGBRKVBPORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-13(2)15-11-23(8-9-25-15)17-22-21-16(14-10-19-6-7-20-14)24(17)12-18(3,4)5/h6-7,10,13,15H,8-9,11-12H2,1-5H3.
What are the key properties of 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine has a molecular weight of 344.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine is sourced from PubChem (CID 136572946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).