3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

C19H20N4OS — CID 4634103

IUPAC3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESCc1ccc(C2C=C(c3cccs3)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C19H20N4OS/c1-13-6-8-14(9-7-13)16-12-15(17-4-3-11-25-17)20-19-21-18(5-2-10-24)22-23(16)19/h3-4,6-9,11-12,16,24H,2,5,10H2,1H3,(H,20,21,22)
InChIKeyFJUCRHWWBWNBEW-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.63
Rot. Bonds5

About 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 4634103) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID4634103
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESCc1ccc(C2C=C(c3cccs3)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C19H20N4OS/c1-13-6-8-14(9-7-13)16-12-15(17-4-3-11-25-17)20-19-21-18(5-2-10-24)22-23(16)19/h3-4,6-9,11-12,16,24H,2,5,10H2,1H3,(H,20,21,22)
InChIKeyFJUCRHWWBWNBEW-UHFFFAOYSA-N
XLogP3.63
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The IUPAC name of 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 4634103) is 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is Cc1ccc(C2C=C(c3cccs3)Nc3nc(CCCO)nn32)cc1.
What is the InChIKey of 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is FJUCRHWWBWNBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-6-8-14(9-7-13)16-12-15(17-4-3-11-25-17)20-19-21-18(5-2-10-24)22-23(16)19/h3-4,6-9,11-12,16,24H,2,5,10H2,1H3,(H,20,21,22).
What are the key properties of 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 352.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-methylphenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 4634103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).