1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine

C17H19ClN4O — CID 126821432

IUPAC1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESClc1c(CN2CCC(Cn3cncn3)CC2)oc2ccccc12
InChIInChI=1S/C17H19ClN4O/c18-17-14-3-1-2-4-15(14)23-16(17)10-21-7-5-13(6-8-21)9-22-12-19-11-20-22/h1-4,11-13H,5-10H2
InChIKeyNZRKPVRVMJSGMO-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.59
Rot. Bonds4

About 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine

1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 126821432) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID126821432
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESClc1c(CN2CCC(Cn3cncn3)CC2)oc2ccccc12
InChIInChI=1S/C17H19ClN4O/c18-17-14-3-1-2-4-15(14)23-16(17)10-21-7-5-13(6-8-21)9-22-12-19-11-20-22/h1-4,11-13H,5-10H2
InChIKeyNZRKPVRVMJSGMO-UHFFFAOYSA-N
XLogP3.59
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine (CID 126821432) is 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine is Clc1c(CN2CCC(Cn3cncn3)CC2)oc2ccccc12.
What is the InChIKey of 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is NZRKPVRVMJSGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-17-14-3-1-2-4-15(14)23-16(17)10-21-7-5-13(6-8-21)9-22-12-19-11-20-22/h1-4,11-13H,5-10H2.
What are the key properties of 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine?
1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 330.82 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzofuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 126821432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).