3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

C23H29N7O — CID 41232644

IUPAC3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C23H29N7O/c31-20(12-11-18-7-3-1-4-8-18)28-13-15-29(16-14-28)22-21-23(25-17-24-22)30(27-26-21)19-9-5-2-6-10-19/h2,5-6,9-10,17-18H,1,3-4,7-8,11-16H2
InChIKeyMGOICCBBLMMPGT-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.22
Rot. Bonds5

About 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (PubChem CID 41232644) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
PubChem CID41232644
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C23H29N7O/c31-20(12-11-18-7-3-1-4-8-18)28-13-15-29(16-14-28)22-21-23(25-17-24-22)30(27-26-21)19-9-5-2-6-10-19/h2,5-6,9-10,17-18H,1,3-4,7-8,11-16H2
InChIKeyMGOICCBBLMMPGT-UHFFFAOYSA-N
XLogP3.22
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-chloro-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523153
4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523173
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 16811334
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067
2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244177
cyclohexyl-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 41244317
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one
CID 41245132
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 41244306
(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 26844747
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961970

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (CID 41232644) is 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is O=C(CCC1CCCCC1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1.
What is the InChIKey of 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The InChIKey is MGOICCBBLMMPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c31-20(12-11-18-7-3-1-4-8-18)28-13-15-29(16-14-28)22-21-23(25-17-24-22)30(27-26-21)19-9-5-2-6-10-19/h2,5-6,9-10,17-18H,1,3-4,7-8,11-16H2.
What are the key properties of 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one has a molecular weight of 419.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 41232644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).