1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone

C18H19ClN6O — CID 46989831

IUPAC1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone
SMILESO=C(Cn1ccnc1)N1CCC(n2cc(-c3cccc(Cl)c3)nn2)CC1
InChIInChI=1S/C18H19ClN6O/c19-15-3-1-2-14(10-15)17-11-25(22-21-17)16-4-7-24(8-5-16)18(26)12-23-9-6-20-13-23/h1-3,6,9-11,13,16H,4-5,7-8,12H2
InChIKeyNILTYCVDKDYBRZ-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.66
Rot. Bonds4

About 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone

1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone (PubChem CID 46989831) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone
PubChem CID46989831
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone
SMILESO=C(Cn1ccnc1)N1CCC(n2cc(-c3cccc(Cl)c3)nn2)CC1
InChIInChI=1S/C18H19ClN6O/c19-15-3-1-2-14(10-15)17-11-25(22-21-17)16-4-7-24(8-5-16)18(26)12-23-9-6-20-13-23/h1-3,6,9-11,13,16H,4-5,7-8,12H2
InChIKeyNILTYCVDKDYBRZ-UHFFFAOYSA-N
XLogP2.66
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone (CID 46989831) is 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone is O=C(Cn1ccnc1)N1CCC(n2cc(-c3cccc(Cl)c3)nn2)CC1.
What is the InChIKey of 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone?
The InChIKey is NILTYCVDKDYBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O/c19-15-3-1-2-14(10-15)17-11-25(22-21-17)16-4-7-24(8-5-16)18(26)12-23-9-6-20-13-23/h1-3,6,9-11,13,16H,4-5,7-8,12H2.
What are the key properties of 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone?
1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone has a molecular weight of 370.84 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 46989831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).