1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one

C25H26ClN7O2 — CID 41245497

IUPAC1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C25H26ClN7O2/c1-25(2,35-20-10-8-19(26)9-11-20)24(34)32-14-12-31(13-15-32)22-21-23(28-17-27-22)33(30-29-21)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3
InChIKeyVLQPWPJNLGHUDP-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one

1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one (PubChem CID 41245497) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
PubChem CID41245497
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C25H26ClN7O2/c1-25(2,35-20-10-8-19(26)9-11-20)24(34)32-14-12-31(13-15-32)22-21-23(28-17-27-22)33(30-29-21)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3
InChIKeyVLQPWPJNLGHUDP-UHFFFAOYSA-N
XLogP3.43
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one?
The IUPAC name of 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one (CID 41245497) is 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one?
The InChIKey is VLQPWPJNLGHUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-25(2,35-20-10-8-19(26)9-11-20)24(34)32-14-12-31(13-15-32)22-21-23(28-17-27-22)33(30-29-21)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3.
What are the key properties of 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one?
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one has a molecular weight of 491.98 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one is sourced from PubChem (CID 41245497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).