5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid

C17H13F2N3O3S — CID 139449130

IUPAC5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SCc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H13F2N3O3S/c18-17(19)25-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15-14(16(23)24)20-22-21-15/h1-8,17H,9H2,(H,23,24)(H,20,21,22)
InChIKeyIQBNNMVCOQPTMU-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.06
Rot. Bonds7

About 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid

5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449130) has the molecular formula C17H13F2N3O3S and a molecular weight of 377.37 g/mol. Its IUPAC name is 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
PubChem CID139449130
Molecular FormulaC17H13F2N3O3S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SCc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H13F2N3O3S/c18-17(19)25-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15-14(16(23)24)20-22-21-15/h1-8,17H,9H2,(H,23,24)(H,20,21,22)
InChIKeyIQBNNMVCOQPTMU-UHFFFAOYSA-N
XLogP4.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (CID 139449130) is 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SCc1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The InChIKey is IQBNNMVCOQPTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3S/c18-17(19)25-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15-14(16(23)24)20-22-21-15/h1-8,17H,9H2,(H,23,24)(H,20,21,22).
What are the key properties of 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(difluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).