2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol

C17H20N6O2S — CID 72897243

IUPAC2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(Cc2cccs2)nc1-c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C17H20N6O2S/c24-6-3-23-16(20-15(21-23)10-14-2-1-9-26-14)13-11-18-17(19-12-13)22-4-7-25-8-5-22/h1-2,9,11-12,24H,3-8,10H2
InChIKeyVVYQTTBZGUZCKS-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.22
Rot. Bonds6

About 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol

2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 72897243) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID72897243
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(Cc2cccs2)nc1-c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C17H20N6O2S/c24-6-3-23-16(20-15(21-23)10-14-2-1-9-26-14)13-11-18-17(19-12-13)22-4-7-25-8-5-22/h1-2,9,11-12,24H,3-8,10H2
InChIKeyVVYQTTBZGUZCKS-UHFFFAOYSA-N
XLogP1.22
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol (CID 72897243) is 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol is OCCn1nc(Cc2cccs2)nc1-c1cnc(N2CCOCC2)nc1.
What is the InChIKey of 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is VVYQTTBZGUZCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c24-6-3-23-16(20-15(21-23)10-14-2-1-9-26-14)13-11-18-17(19-12-13)22-4-7-25-8-5-22/h1-2,9,11-12,24H,3-8,10H2.
What are the key properties of 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol?
2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 372.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72897243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).