[5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol

C17H26N6O — CID 164632438

IUPAC[5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCCc1cc(N2CCC[C@H](c3nnc(CO)n3C)C2)nc(CC)n1
InChIInChI=1S/C17H26N6O/c1-4-13-9-15(19-14(5-2)18-13)23-8-6-7-12(10-23)17-21-20-16(11-24)22(17)3/h9,12,24H,4-8,10-11H2,1-3H3/t12-/m0/s1
InChIKeyHAAXCTXSJNTENB-LBPRGKRZSA-N
MW330.44 g/mol
LogP1.61
Rot. Bonds5

About [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol

[5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 164632438) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID164632438
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name[5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCCc1cc(N2CCC[C@H](c3nnc(CO)n3C)C2)nc(CC)n1
InChIInChI=1S/C17H26N6O/c1-4-13-9-15(19-14(5-2)18-13)23-8-6-7-12(10-23)17-21-20-16(11-24)22(17)3/h9,12,24H,4-8,10-11H2,1-3H3/t12-/m0/s1
InChIKeyHAAXCTXSJNTENB-LBPRGKRZSA-N
XLogP1.61
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol (CID 164632438) is [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol is CCc1cc(N2CCC[C@H](c3nnc(CO)n3C)C2)nc(CC)n1.
What is the InChIKey of [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is HAAXCTXSJNTENB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N6O/c1-4-13-9-15(19-14(5-2)18-13)23-8-6-7-12(10-23)17-21-20-16(11-24)22(17)3/h9,12,24H,4-8,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 330.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S)-1-(2,6-diethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 164632438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).