[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C16H20N4O3 — CID 138377727

IUPAC[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCC(C(O)CO)CC1
InChIInChI=1S/C16H20N4O3/c21-9-15(22)12-4-6-19(7-5-12)16(23)13-2-1-3-14(8-13)20-10-17-18-11-20/h1-3,8,10-12,15,21-22H,4-7,9H2
InChIKeyUXMDRBCSXZGWLO-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.47
Rot. Bonds4

About [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 138377727) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID138377727
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCC(C(O)CO)CC1
InChIInChI=1S/C16H20N4O3/c21-9-15(22)12-4-6-19(7-5-12)16(23)13-2-1-3-14(8-13)20-10-17-18-11-20/h1-3,8,10-12,15,21-22H,4-7,9H2
InChIKeyUXMDRBCSXZGWLO-UHFFFAOYSA-N
XLogP0.47
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-thiomorpholin-4-ylpiperidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72927458
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70786561
[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72877183
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124969122
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72901260
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 126426841
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008
(3-imidazol-1-ylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 166209446
[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 96579588
[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70729734
[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110103587
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 138377727) is [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1cccc(-n2cnnc2)c1)N1CCC(C(O)CO)CC1.
What is the InChIKey of [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is UXMDRBCSXZGWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-9-15(22)12-4-6-19(7-5-12)16(23)13-2-1-3-14(8-13)20-10-17-18-11-20/h1-3,8,10-12,15,21-22H,4-7,9H2.
What are the key properties of [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 316.36 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 138377727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).