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

C18H17ClN4OS — CID 3243672

IUPAC3-[7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1cccs1)N2
InChIInChI=1S/C18H17ClN4OS/c19-13-6-2-1-5-12(13)15-11-14(16-7-4-10-25-16)20-18-21-17(8-3-9-24)22-23(15)18/h1-2,4-7,10-11,15,24H,3,8-9H2,(H,20,21,22)
InChIKeyFRMVANCOFLWPPG-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.97
Rot. Bonds5

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

3-[7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 3243672) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 3-[7-(2-chlorophenyl)-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-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID3243672
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name3-[7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1cccs1)N2
InChIInChI=1S/C18H17ClN4OS/c19-13-6-2-1-5-12(13)15-11-14(16-7-4-10-25-16)20-18-21-17(8-3-9-24)22-23(15)18/h1-2,4-7,10-11,15,24H,3,8-9H2,(H,20,21,22)
InChIKeyFRMVANCOFLWPPG-UHFFFAOYSA-N
XLogP3.97
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-chlorophenyl)-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-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 3243672) is 3-[7-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is OCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1cccs1)N2.
What is the InChIKey of 3-[7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is FRMVANCOFLWPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c19-13-6-2-1-5-12(13)15-11-14(16-7-4-10-25-16)20-18-21-17(8-3-9-24)22-23(15)18/h1-2,4-7,10-11,15,24H,3,8-9H2,(H,20,21,22).
What are the key properties of 3-[7-(2-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[7-(2-chlorophenyl)-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 372.88 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-chlorophenyl)-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 3243672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).