4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

C14H11F2N3O2S — CID 175972747

IUPAC4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc(-c2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C14H11F2N3O2S/c15-13(16)21-10-3-1-9(2-4-10)12-6-5-11(22-12)7-19-8-17-18-14(19)20/h1-6,8,13H,7H2,(H,18,20)
InChIKeyRQICVLHCRILBIA-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.95
Rot. Bonds5

About 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 175972747) has the molecular formula C14H11F2N3O2S and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID175972747
Molecular FormulaC14H11F2N3O2S
Molecular Weight323.32 g/mol
Exact Mass323.05
IUPAC Name4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc(-c2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C14H11F2N3O2S/c15-13(16)21-10-3-1-9(2-4-10)12-6-5-11(22-12)7-19-8-17-18-14(19)20/h1-6,8,13H,7H2,(H,18,20)
InChIKeyRQICVLHCRILBIA-UHFFFAOYSA-N
XLogP2.95
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 175972747) is 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1Cc1ccc(-c2ccc(OC(F)F)cc2)s1.
What is the InChIKey of 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RQICVLHCRILBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2S/c15-13(16)21-10-3-1-9(2-4-10)12-6-5-11(22-12)7-19-8-17-18-14(19)20/h1-6,8,13H,7H2,(H,18,20).
What are the key properties of 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 323.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 175972747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).