4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol

C19H20ClN5O — CID 46228568

IUPAC4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1
InChIInChI=1S/C19H20ClN5O/c20-15-1-3-18(4-2-15)25-14-16(21-22-25)13-23-9-11-24(12-10-23)17-5-7-19(26)8-6-17/h1-8,14,26H,9-13H2
InChIKeyQOTVTVRIMDVXGS-UHFFFAOYSA-N
MW369.86 g/mol
LogP2.95
Rot. Bonds4

About 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol

4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol (PubChem CID 46228568) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol
PubChem CID46228568
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1
InChIInChI=1S/C19H20ClN5O/c20-15-1-3-18(4-2-15)25-14-16(21-22-25)13-23-9-11-24(12-10-23)17-5-7-19(26)8-6-17/h1-8,14,26H,9-13H2
InChIKeyQOTVTVRIMDVXGS-UHFFFAOYSA-N
XLogP2.95
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol (CID 46228568) is 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1.
What is the InChIKey of 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol?
The InChIKey is QOTVTVRIMDVXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c20-15-1-3-18(4-2-15)25-14-16(21-22-25)13-23-9-11-24(12-10-23)17-5-7-19(26)8-6-17/h1-8,14,26H,9-13H2.
What are the key properties of 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol?
4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol has a molecular weight of 369.86 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 46228568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).