formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine

C15H20N8O2 — CID 154919305

IUPACformic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine
SMILESO=CO.c1nc(N2CCN(CCn3cncn3)CC2)c2[nH]ccc2n1
InChIInChI=1S/C14H18N8.CH2O2/c1-2-16-13-12(1)17-10-18-14(13)21-6-3-20(4-7-21)5-8-22-11-15-9-19-22;2-1-3/h1-2,9-11,16H,3-8H2;1H,(H,2,3)
InChIKeyATMMEHWYUVTAKY-UHFFFAOYSA-N
MW344.38 g/mol
LogP0.07
Rot. Bonds4

About formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine

formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 154919305) has the molecular formula C15H20N8O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Nameformic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID154919305
Molecular FormulaC15H20N8O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Nameformic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine
SMILESO=CO.c1nc(N2CCN(CCn3cncn3)CC2)c2[nH]ccc2n1
InChIInChI=1S/C14H18N8.CH2O2/c1-2-16-13-12(1)17-10-18-14(13)21-6-3-20(4-7-21)5-8-22-11-15-9-19-22;2-1-3/h1-2,9-11,16H,3-8H2;1H,(H,2,3)
InChIKeyATMMEHWYUVTAKY-UHFFFAOYSA-N
XLogP0.07
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine (CID 154919305) is formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine is O=CO.c1nc(N2CCN(CCn3cncn3)CC2)c2[nH]ccc2n1.
What is the InChIKey of formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is ATMMEHWYUVTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8.CH2O2/c1-2-16-13-12(1)17-10-18-14(13)21-6-3-20(4-7-21)5-8-22-11-15-9-19-22;2-1-3/h1-2,9-11,16H,3-8H2;1H,(H,2,3).
What are the key properties of formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine?
formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 344.38 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 154919305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).