2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol

C17H27N7O — CID 70785922

IUPAC2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
SMILESCc1nccnc1N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C17H27N7O/c1-13-16(19-7-6-18-13)24-8-4-14(5-9-24)17-21-20-15(23(17)3)12-22(2)10-11-25/h6-7,14,25H,4-5,8-12H2,1-3H3
InChIKeyCJNGRLVWLHECQS-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.72
Rot. Bonds6

About 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol

2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol (PubChem CID 70785922) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
PubChem CID70785922
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
SMILESCc1nccnc1N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C17H27N7O/c1-13-16(19-7-6-18-13)24-8-4-14(5-9-24)17-21-20-15(23(17)3)12-22(2)10-11-25/h6-7,14,25H,4-5,8-12H2,1-3H3
InChIKeyCJNGRLVWLHECQS-UHFFFAOYSA-N
XLogP0.72
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol?
The IUPAC name of 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol (CID 70785922) is 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol is Cc1nccnc1N1CCC(c2nnc(CN(C)CCO)n2C)CC1.
What is the InChIKey of 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol?
The InChIKey is CJNGRLVWLHECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-13-16(19-7-6-18-13)24-8-4-14(5-9-24)17-21-20-15(23(17)3)12-22(2)10-11-25/h6-7,14,25H,4-5,8-12H2,1-3H3.
What are the key properties of 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol?
2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol has a molecular weight of 345.45 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol is sourced from PubChem (CID 70785922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).