N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C20H18F3N5OS — CID 112843206

IUPACN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCC#Cc3cccc(C(F)(F)F)c3)nn2c(C)c1C
InChIInChI=1S/C20H18F3N5OS/c1-12-13(2)25-18-26-19(27-28(18)14(12)3)30-11-17(29)24-9-5-7-15-6-4-8-16(10-15)20(21,22)23/h4,6,8,10H,9,11H2,1-3H3,(H,24,29)
InChIKeyHQUKLACAXDIUKZ-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.33
Rot. Bonds4

About N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 112843206) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID112843206
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC NameN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1nc2nc(SCC(=O)NCC#Cc3cccc(C(F)(F)F)c3)nn2c(C)c1C
InChIInChI=1S/C20H18F3N5OS/c1-12-13(2)25-18-26-19(27-28(18)14(12)3)30-11-17(29)24-9-5-7-15-6-4-8-16(10-15)20(21,22)23/h4,6,8,10H,9,11H2,1-3H3,(H,24,29)
InChIKeyHQUKLACAXDIUKZ-UHFFFAOYSA-N
XLogP3.33
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.33
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 N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 112843206) is N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is Cc1nc2nc(SCC(=O)NCC#Cc3cccc(C(F)(F)F)c3)nn2c(C)c1C.
What is the InChIKey of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is HQUKLACAXDIUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-12-13(2)25-18-26-19(27-28(18)14(12)3)30-11-17(29)24-9-5-7-15-6-4-8-16(10-15)20(21,22)23/h4,6,8,10H,9,11H2,1-3H3,(H,24,29).
What are the key properties of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 433.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 112843206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).