4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one

C16H21N9O — CID 165415065

IUPAC4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one
SMILESCc1cnc(C)n2nc(CCc3nc(N4CCNC(=O)C4)nn3C)nc12
InChIInChI=1S/C16H21N9O/c1-10-8-18-11(2)25-15(10)19-12(21-25)4-5-13-20-16(22-23(13)3)24-7-6-17-14(26)9-24/h8H,4-7,9H2,1-3H3,(H,17,26)
InChIKeyDEFSHNYYWZJHMC-UHFFFAOYSA-N
MW355.41 g/mol
LogP-0.41
Rot. Bonds4

About 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one

4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one (PubChem CID 165415065) has the molecular formula C16H21N9O and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one
PubChem CID165415065
Molecular FormulaC16H21N9O
Molecular Weight355.41 g/mol
Exact Mass355.19
IUPAC Name4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one
SMILESCc1cnc(C)n2nc(CCc3nc(N4CCNC(=O)C4)nn3C)nc12
InChIInChI=1S/C16H21N9O/c1-10-8-18-11(2)25-15(10)19-12(21-25)4-5-13-20-16(22-23(13)3)24-7-6-17-14(26)9-24/h8H,4-7,9H2,1-3H3,(H,17,26)
InChIKeyDEFSHNYYWZJHMC-UHFFFAOYSA-N
XLogP-0.41
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one?
The IUPAC name of 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one (CID 165415065) is 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one.
What is the SMILES notation for 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one?
The canonical SMILES for 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one is Cc1cnc(C)n2nc(CCc3nc(N4CCNC(=O)C4)nn3C)nc12.
What is the InChIKey of 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one?
The InChIKey is DEFSHNYYWZJHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O/c1-10-8-18-11(2)25-15(10)19-12(21-25)4-5-13-20-16(22-23(13)3)24-7-6-17-14(26)9-24/h8H,4-7,9H2,1-3H3,(H,17,26).
What are the key properties of 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one?
4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one has a molecular weight of 355.41 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-1,2,4-triazol-3-yl]piperazin-2-one is sourced from PubChem (CID 165415065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).