[2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate

C23H21N7O3 — CID 42523097

IUPAC[2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C23H21N7O3/c1-16(31)33-19-10-6-5-9-18(19)23(32)29-13-11-28(12-14-29)21-20-22(25-15-24-21)30(27-26-20)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3
InChIKeyJEDFSDSRMHVTDM-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.10
Rot. Bonds4

About [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate

[2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate (PubChem CID 42523097) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate
PubChem CID42523097
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name[2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C23H21N7O3/c1-16(31)33-19-10-6-5-9-18(19)23(32)29-13-11-28(12-14-29)21-20-22(25-15-24-21)30(27-26-20)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3
InChIKeyJEDFSDSRMHVTDM-UHFFFAOYSA-N
XLogP2.10
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811315
(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 26844747
(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844824
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570
(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 41244606
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844856
(2,4-dichlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811322
3-cyclopentyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 26844732
1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
CID 22585301

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate (CID 42523097) is [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1.
What is the InChIKey of [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is JEDFSDSRMHVTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-16(31)33-19-10-6-5-9-18(19)23(32)29-13-11-28(12-14-29)21-20-22(25-15-24-21)30(27-26-20)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3.
What are the key properties of [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate?
[2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 443.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 42523097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).