3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole

C20H19ClN6O — CID 127029379

IUPAC3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole
SMILESClc1ccc(-n2cc(CN3CCN(c4noc5ccccc45)CC3)nn2)cc1
InChIInChI=1S/C20H19ClN6O/c21-15-5-7-17(8-6-15)27-14-16(22-24-27)13-25-9-11-26(12-10-25)20-18-3-1-2-4-19(18)28-23-20/h1-8,14H,9-13H2
InChIKeyLFIUYURHAZAVCT-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.38
Rot. Bonds4

About 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole

3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole (PubChem CID 127029379) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole
PubChem CID127029379
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole
SMILESClc1ccc(-n2cc(CN3CCN(c4noc5ccccc45)CC3)nn2)cc1
InChIInChI=1S/C20H19ClN6O/c21-15-5-7-17(8-6-15)27-14-16(22-24-27)13-25-9-11-26(12-10-25)20-18-3-1-2-4-19(18)28-23-20/h1-8,14H,9-13H2
InChIKeyLFIUYURHAZAVCT-UHFFFAOYSA-N
XLogP3.38
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole (CID 127029379) is 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole is Clc1ccc(-n2cc(CN3CCN(c4noc5ccccc45)CC3)nn2)cc1.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole?
The InChIKey is LFIUYURHAZAVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c21-15-5-7-17(8-6-15)27-14-16(22-24-27)13-25-9-11-26(12-10-25)20-18-3-1-2-4-19(18)28-23-20/h1-8,14H,9-13H2.
What are the key properties of 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole?
3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole has a molecular weight of 394.87 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 127029379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).