4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C19H17ClF3N5O2 — CID 177157560

IUPAC4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)ccc1Cl
InChIInChI=1S/C19H17ClF3N5O2/c1-28-18(25-13-7-8-14(20)15(9-13)30-2)26-16(27-28)11-3-5-12(6-4-11)17(29)24-10-19(21,22)23/h3-9H,10H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyPRELDORZABQOMW-UHFFFAOYSA-N
MW439.83 g/mol
LogP4.18
Rot. Bonds6

About 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 177157560) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID177157560
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC Name4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)ccc1Cl
InChIInChI=1S/C19H17ClF3N5O2/c1-28-18(25-13-7-8-14(20)15(9-13)30-2)26-16(27-28)11-3-5-12(6-4-11)17(29)24-10-19(21,22)23/h3-9H,10H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyPRELDORZABQOMW-UHFFFAOYSA-N
XLogP4.18
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 177157560) is 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)ccc1Cl.
What is the InChIKey of 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is PRELDORZABQOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c1-28-18(25-13-7-8-14(20)15(9-13)30-2)26-16(27-28)11-3-5-12(6-4-11)17(29)24-10-19(21,22)23/h3-9H,10H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 439.83 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-3-methoxyanilino)-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 177157560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).