1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol

C23H29N5O2 — CID 46863620

IUPAC1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol
SMILESOC(COCc1ccccc1)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1
InChIInChI=1S/C23H29N5O2/c29-23(19-30-18-20-7-3-1-4-8-20)17-28-16-21(24-25-28)15-26-11-13-27(14-12-26)22-9-5-2-6-10-22/h1-10,16,23,29H,11-15,17-19H2
InChIKeyLWWHEYAMDGDKQR-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.18
Rot. Bonds9

About 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol

1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol (PubChem CID 46863620) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol
PubChem CID46863620
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol
SMILESOC(COCc1ccccc1)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1
InChIInChI=1S/C23H29N5O2/c29-23(19-30-18-20-7-3-1-4-8-20)17-28-16-21(24-25-28)15-26-11-13-27(14-12-26)22-9-5-2-6-10-22/h1-10,16,23,29H,11-15,17-19H2
InChIKeyLWWHEYAMDGDKQR-UHFFFAOYSA-N
XLogP2.18
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol?
The IUPAC name of 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol (CID 46863620) is 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol?
The canonical SMILES for 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol is OC(COCc1ccccc1)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1.
What is the InChIKey of 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol?
The InChIKey is LWWHEYAMDGDKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-23(19-30-18-20-7-3-1-4-8-20)17-28-16-21(24-25-28)15-26-11-13-27(14-12-26)22-9-5-2-6-10-22/h1-10,16,23,29H,11-15,17-19H2.
What are the key properties of 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol?
1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol has a molecular weight of 407.52 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]propan-2-ol is sourced from PubChem (CID 46863620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).