3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide

C21H20FN5OS — CID 52700966

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N(Cc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-14-19(15(2)27-21(25-14)23-13-24-27)9-10-20(28)26(12-18-4-3-11-29-18)17-7-5-16(22)6-8-17/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyXBZCIWIBFNTZQQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.11
Rot. Bonds6

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 52700966) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID52700966
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N(Cc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5OS/c1-14-19(15(2)27-21(25-14)23-13-24-27)9-10-20(28)26(12-18-4-3-11-29-18)17-7-5-16(22)6-8-17/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyXBZCIWIBFNTZQQ-UHFFFAOYSA-N
XLogP4.11
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide (CID 52700966) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)N(Cc1cccs1)c1ccc(F)cc1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is XBZCIWIBFNTZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-14-19(15(2)27-21(25-14)23-13-24-27)9-10-20(28)26(12-18-4-3-11-29-18)17-7-5-16(22)6-8-17/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 409.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 52700966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).