1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol

C13H24N4O — CID 164635226

IUPAC1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol
SMILESCC[C@H](C)CN1CCC(O)(c2ncnn2C)CC1
InChIInChI=1S/C13H24N4O/c1-4-11(2)9-17-7-5-13(18,6-8-17)12-14-10-15-16(12)3/h10-11,18H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyXRWSDCAKJPGKRY-NSHDSACASA-N
MW252.36 g/mol
LogP1.14
Rot. Bonds4

About 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol

1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol (PubChem CID 164635226) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol
PubChem CID164635226
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol
SMILESCC[C@H](C)CN1CCC(O)(c2ncnn2C)CC1
InChIInChI=1S/C13H24N4O/c1-4-11(2)9-17-7-5-13(18,6-8-17)12-14-10-15-16(12)3/h10-11,18H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyXRWSDCAKJPGKRY-NSHDSACASA-N
XLogP1.14
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-methyl-1H-1,2,4-triazol-5-yl)piperidin-4-ol dihydrochloride
CID 126809505
2-Methyl-1-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-ol
CID 121533264
4-(2-Methyl-1,2,4-triazol-3-yl)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-ol
CID 138008394
2-methyl-1-[5-[(2S)-1-piperidin-1-ylpropan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol
CID 164634157
(3S)-3-ethyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-3-ol
CID 171359129
4-(1-Methyl-1H-1,2,4-triazol-5-yl)piperidin-4-ol
CID 126809506
3-[(4-Methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
CID 127018253
1-(but-2-yn-1-yl)-3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
CID 137884475
4-(2-Methyl-1,2,4-triazol-3-yl)-1-propylpiperidine
CID 23389272
1-Propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-4-ol
CID 57829927
1-Methyl-4-(2-methyl-1,2,4-triazol-3-yl)piperidine
CID 67746863
3-[1-(2-Methylpropyl)-1,2,4-triazol-3-yl]pentan-3-ol
CID 71167280

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol?
The IUPAC name of 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol (CID 164635226) is 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol?
The canonical SMILES for 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol is CC[C@H](C)CN1CCC(O)(c2ncnn2C)CC1.
What is the InChIKey of 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol?
The InChIKey is XRWSDCAKJPGKRY-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N4O/c1-4-11(2)9-17-7-5-13(18,6-8-17)12-14-10-15-16(12)3/h10-11,18H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol?
1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol has a molecular weight of 252.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylbutyl]-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol is sourced from PubChem (CID 164635226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).