ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate

C22H22F3N3O2S — CID 58491079

IUPACethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C22H22F3N3O2S/c1-4-30-19(29)21(2,3)31-20-27-26-18(22(23,24)25)28(20)17-12-11-14(13-9-10-13)15-7-5-6-8-16(15)17/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyUBHKJKHDNPGQFG-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.75
Rot. Bonds6

About ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate

ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (PubChem CID 58491079) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
PubChem CID58491079
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Nameethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C22H22F3N3O2S/c1-4-30-19(29)21(2,3)31-20-27-26-18(22(23,24)25)28(20)17-12-11-14(13-9-10-13)15-7-5-6-8-16(15)17/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyUBHKJKHDNPGQFG-UHFFFAOYSA-N
XLogP5.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (CID 58491079) is ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nnc(C(F)(F)F)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is UBHKJKHDNPGQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-4-30-19(29)21(2,3)31-20-27-26-18(22(23,24)25)28(20)17-12-11-14(13-9-10-13)15-7-5-6-8-16(15)17/h5-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 449.50 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 58491079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).