1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole

C14H14F3N3OS — CID 126837034

IUPAC1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole
SMILESCn1ncnc1SC[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F
InChIInChI=1S/C14H14F3N3OS/c1-20-13(18-8-19-20)22-7-10-6-9-4-2-3-5-11(9)21-12(10)14(15,16)17/h2-5,8,10,12H,6-7H2,1H3/t10-,12+/m0/s1
InChIKeyJPNZVTSVFAKWIS-CMPLNLGQSA-N
MW329.35 g/mol
LogP3.09
Rot. Bonds3

About 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole

1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole (PubChem CID 126837034) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole
PubChem CID126837034
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole
SMILESCn1ncnc1SC[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F
InChIInChI=1S/C14H14F3N3OS/c1-20-13(18-8-19-20)22-7-10-6-9-4-2-3-5-11(9)21-12(10)14(15,16)17/h2-5,8,10,12H,6-7H2,1H3/t10-,12+/m0/s1
InChIKeyJPNZVTSVFAKWIS-CMPLNLGQSA-N
XLogP3.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole (CID 126837034) is 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole is Cn1ncnc1SC[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F.
What is the InChIKey of 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is JPNZVTSVFAKWIS-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-20-13(18-8-19-20)22-7-10-6-9-4-2-3-5-11(9)21-12(10)14(15,16)17/h2-5,8,10,12H,6-7H2,1H3/t10-,12+/m0/s1.
What are the key properties of 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole?
1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 329.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 126837034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).