3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid

C18H12ClF3N4O5S — CID 67960324

IUPAC3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(-c2nnc(C=CC(=O)O)n2-c2ccc(OC(F)(F)F)cc2Cl)nc1
InChIInChI=1S/C18H12ClF3N4O5S/c1-32(29,30)11-3-4-13(23-9-11)17-25-24-15(6-7-16(27)28)26(17)14-5-2-10(8-12(14)19)31-18(20,21)22/h2-9H,1H3,(H,27,28)
InChIKeyLTPKLQWAJWTMMT-UHFFFAOYSA-N
MW488.83 g/mol
LogP3.38
Rot. Bonds6

About 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid

3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid (PubChem CID 67960324) has the molecular formula C18H12ClF3N4O5S and a molecular weight of 488.83 g/mol. Its IUPAC name is 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid
PubChem CID67960324
Molecular FormulaC18H12ClF3N4O5S
Molecular Weight488.83 g/mol
Exact Mass488.02
IUPAC Name3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(-c2nnc(C=CC(=O)O)n2-c2ccc(OC(F)(F)F)cc2Cl)nc1
InChIInChI=1S/C18H12ClF3N4O5S/c1-32(29,30)11-3-4-13(23-9-11)17-25-24-15(6-7-16(27)28)26(17)14-5-2-10(8-12(14)19)31-18(20,21)22/h2-9H,1H3,(H,27,28)
InChIKeyLTPKLQWAJWTMMT-UHFFFAOYSA-N
XLogP3.38
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.83
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid (CID 67960324) is 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid is CS(=O)(=O)c1ccc(-c2nnc(C=CC(=O)O)n2-c2ccc(OC(F)(F)F)cc2Cl)nc1.
What is the InChIKey of 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid?
The InChIKey is LTPKLQWAJWTMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O5S/c1-32(29,30)11-3-4-13(23-9-11)17-25-24-15(6-7-16(27)28)26(17)14-5-2-10(8-12(14)19)31-18(20,21)22/h2-9H,1H3,(H,27,28).
What are the key properties of 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid?
3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid has a molecular weight of 488.83 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 67960324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).