(3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one

C16H17N7O — CID 95973285

IUPAC(3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one
SMILESCC[C@H]1C(=O)NCCN1c1ncnc2c1nnn2-c1ccccc1
InChIInChI=1S/C16H17N7O/c1-2-12-16(24)17-8-9-22(12)14-13-15(19-10-18-14)23(21-20-13)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,17,24)/t12-/m0/s1
InChIKeyVZEWDULUYXKDJZ-LBPRGKRZSA-N
MW323.36 g/mol
LogP0.93
Rot. Bonds3

About (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one

(3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one (PubChem CID 95973285) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one
PubChem CID95973285
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name(3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one
SMILESCC[C@H]1C(=O)NCCN1c1ncnc2c1nnn2-c1ccccc1
InChIInChI=1S/C16H17N7O/c1-2-12-16(24)17-8-9-22(12)14-13-15(19-10-18-14)23(21-20-13)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,17,24)/t12-/m0/s1
InChIKeyVZEWDULUYXKDJZ-LBPRGKRZSA-N
XLogP0.93
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one?
The IUPAC name of (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one (CID 95973285) is (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one?
The canonical SMILES for (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one is CC[C@H]1C(=O)NCCN1c1ncnc2c1nnn2-c1ccccc1.
What is the InChIKey of (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one?
The InChIKey is VZEWDULUYXKDJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N7O/c1-2-12-16(24)17-8-9-22(12)14-13-15(19-10-18-14)23(21-20-13)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,17,24)/t12-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one?
(3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one has a molecular weight of 323.36 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-2-one is sourced from PubChem (CID 95973285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).