2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate

C16H22F3N5O2S — CID 56529675

IUPAC2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate
SMILESCCCCc1c(C)nc2nc(SCCNC(=O)OCC(F)(F)F)nn2c1C
InChIInChI=1S/C16H22F3N5O2S/c1-4-5-6-12-10(2)21-13-22-14(23-24(13)11(12)3)27-8-7-20-15(25)26-9-16(17,18)19/h4-9H2,1-3H3,(H,20,25)
InChIKeyKDWNXJNTIXXGOY-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.46
Rot. Bonds8

About 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate (PubChem CID 56529675) has the molecular formula C16H22F3N5O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate
PubChem CID56529675
Molecular FormulaC16H22F3N5O2S
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate
SMILESCCCCc1c(C)nc2nc(SCCNC(=O)OCC(F)(F)F)nn2c1C
InChIInChI=1S/C16H22F3N5O2S/c1-4-5-6-12-10(2)21-13-22-14(23-24(13)11(12)3)27-8-7-20-15(25)26-9-16(17,18)19/h4-9H2,1-3H3,(H,20,25)
InChIKeyKDWNXJNTIXXGOY-UHFFFAOYSA-N
XLogP3.46
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate (CID 56529675) is 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate is CCCCc1c(C)nc2nc(SCCNC(=O)OCC(F)(F)F)nn2c1C.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate?
The InChIKey is KDWNXJNTIXXGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2S/c1-4-5-6-12-10(2)21-13-22-14(23-24(13)11(12)3)27-8-7-20-15(25)26-9-16(17,18)19/h4-9H2,1-3H3,(H,20,25).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate has a molecular weight of 405.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56529675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).