ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate

C19H16F3N3O3S — CID 142618647

IUPACethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1CSc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H16F3N3O3S/c1-2-27-18(26)17-16(23-25-24-17)11-29-15-9-5-13(6-10-15)12-3-7-14(8-4-12)28-19(20,21)22/h3-10H,2,11H2,1H3,(H,23,24,25)
InChIKeyNXFKXRWMSUZHJO-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.84
Rot. Bonds7

About ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate

ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate (PubChem CID 142618647) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate
PubChem CID142618647
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Nameethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1CSc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H16F3N3O3S/c1-2-27-18(26)17-16(23-25-24-17)11-29-15-9-5-13(6-10-15)12-3-7-14(8-4-12)28-19(20,21)22/h3-10H,2,11H2,1H3,(H,23,24,25)
InChIKeyNXFKXRWMSUZHJO-UHFFFAOYSA-N
XLogP4.84
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate (CID 142618647) is ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1CSc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate?
The InChIKey is NXFKXRWMSUZHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-2-27-18(26)17-16(23-25-24-17)11-29-15-9-5-13(6-10-15)12-3-7-14(8-4-12)28-19(20,21)22/h3-10H,2,11H2,1H3,(H,23,24,25).
What are the key properties of ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate?
ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate has a molecular weight of 423.42 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylmethyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 142618647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).