3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol

C13H14N4OS — CID 64577854

IUPAC3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccsc1CN1CCn2cnnc2C1
InChIInChI=1S/C13H14N4OS/c18-6-1-2-11-3-7-19-12(11)8-16-4-5-17-10-14-15-13(17)9-16/h3,7,10,18H,4-6,8-9H2
InChIKeyPCBUQCXBZBEJNS-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.70
Rot. Bonds2

About 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol

3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 64577854) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
PubChem CID64577854
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccsc1CN1CCn2cnnc2C1
InChIInChI=1S/C13H14N4OS/c18-6-1-2-11-3-7-19-12(11)8-16-4-5-17-10-14-15-13(17)9-16/h3,7,10,18H,4-6,8-9H2
InChIKeyPCBUQCXBZBEJNS-UHFFFAOYSA-N
XLogP0.70
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol (CID 64577854) is 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1ccsc1CN1CCn2cnnc2C1.
What is the InChIKey of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is PCBUQCXBZBEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c18-6-1-2-11-3-7-19-12(11)8-16-4-5-17-10-14-15-13(17)9-16/h3,7,10,18H,4-6,8-9H2.
What are the key properties of 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 274.35 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 64577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).