[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone

C18H21ClN4O2 — CID 167937168

IUPAC[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCC(n2cc(-c3cccc(Cl)c3)nn2)CC1
InChIInChI=1S/C18H21ClN4O2/c19-14-4-1-3-13(11-14)16-12-23(21-20-16)15-6-8-22(9-7-15)18(24)17-5-2-10-25-17/h1,3-4,11-12,15,17H,2,5-10H2
InChIKeyHCSDHCZVUQQCPX-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.94
Rot. Bonds3

About [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone

[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 167937168) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
PubChem CID167937168
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCC(n2cc(-c3cccc(Cl)c3)nn2)CC1
InChIInChI=1S/C18H21ClN4O2/c19-14-4-1-3-13(11-14)16-12-23(21-20-16)15-6-8-22(9-7-15)18(24)17-5-2-10-25-17/h1,3-4,11-12,15,17H,2,5-10H2
InChIKeyHCSDHCZVUQQCPX-UHFFFAOYSA-N
XLogP2.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone (CID 167937168) is [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCC(n2cc(-c3cccc(Cl)c3)nn2)CC1.
What is the InChIKey of [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is HCSDHCZVUQQCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-14-4-1-3-13(11-14)16-12-23(21-20-16)15-6-8-22(9-7-15)18(24)17-5-2-10-25-17/h1,3-4,11-12,15,17H,2,5-10H2.
What are the key properties of [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone?
[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 360.85 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 167937168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).