3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole

C14H17F2N3OS — CID 97108786

IUPAC3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS[C@@H](C)c2ccc(OC(F)F)cc2)n1C
InChIInChI=1S/C14H17F2N3OS/c1-9(21-8-13-18-17-10(2)19(13)3)11-4-6-12(7-5-11)20-14(15)16/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyFDCSSKQWEKAVDS-VIFPVBQESA-N
MW313.37 g/mol
LogP3.72
Rot. Bonds6

About 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole

3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 97108786) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID97108786
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS[C@@H](C)c2ccc(OC(F)F)cc2)n1C
InChIInChI=1S/C14H17F2N3OS/c1-9(21-8-13-18-17-10(2)19(13)3)11-4-6-12(7-5-11)20-14(15)16/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyFDCSSKQWEKAVDS-VIFPVBQESA-N
XLogP3.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole (CID 97108786) is 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CS[C@@H](C)c2ccc(OC(F)F)cc2)n1C.
What is the InChIKey of 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is FDCSSKQWEKAVDS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-9(21-8-13-18-17-10(2)19(13)3)11-4-6-12(7-5-11)20-14(15)16/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole?
3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 313.37 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylmethyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 97108786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).