3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one

C14H23ClN4O3 — CID 156605534

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
SMILESCOCCC1(O)CCN(C(=O)CCc2nc(Cl)n[nH]2)CC1C
InChIInChI=1S/C14H23ClN4O3/c1-10-9-19(7-5-14(10,21)6-8-22-2)12(20)4-3-11-16-13(15)18-17-11/h10,21H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyMVCZDSBOHFQNNJ-UHFFFAOYSA-N
MW330.82 g/mol
LogP1.03
Rot. Bonds6

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 156605534) has the molecular formula C14H23ClN4O3 and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID156605534
Molecular FormulaC14H23ClN4O3
Molecular Weight330.82 g/mol
Exact Mass330.15
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
SMILESCOCCC1(O)CCN(C(=O)CCc2nc(Cl)n[nH]2)CC1C
InChIInChI=1S/C14H23ClN4O3/c1-10-9-19(7-5-14(10,21)6-8-22-2)12(20)4-3-11-16-13(15)18-17-11/h10,21H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyMVCZDSBOHFQNNJ-UHFFFAOYSA-N
XLogP1.03
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one (CID 156605534) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one is COCCC1(O)CCN(C(=O)CCc2nc(Cl)n[nH]2)CC1C.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is MVCZDSBOHFQNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O3/c1-10-9-19(7-5-14(10,21)6-8-22-2)12(20)4-3-11-16-13(15)18-17-11/h10,21H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 330.82 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 156605534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).