N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide

C20H17F3N4O3 — CID 71793261

IUPACN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)C2c3ccccc3Oc3ccccc32)c1=O
InChIInChI=1S/C20H17F3N4O3/c1-26-18(20(21,22)23)25-27(19(26)29)11-10-24-17(28)16-12-6-2-4-8-14(12)30-15-9-5-3-7-13(15)16/h2-9,16H,10-11H2,1H3,(H,24,28)
InChIKeyVDNCMKYESIKHDQ-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.65
Rot. Bonds4

About N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide (PubChem CID 71793261) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide
PubChem CID71793261
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)C2c3ccccc3Oc3ccccc32)c1=O
InChIInChI=1S/C20H17F3N4O3/c1-26-18(20(21,22)23)25-27(19(26)29)11-10-24-17(28)16-12-6-2-4-8-14(12)30-15-9-5-3-7-13(15)16/h2-9,16H,10-11H2,1H3,(H,24,28)
InChIKeyVDNCMKYESIKHDQ-UHFFFAOYSA-N
XLogP2.65
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide (CID 71793261) is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide is Cn1c(C(F)(F)F)nn(CCNC(=O)C2c3ccccc3Oc3ccccc32)c1=O.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide?
The InChIKey is VDNCMKYESIKHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-26-18(20(21,22)23)25-27(19(26)29)11-10-24-17(28)16-12-6-2-4-8-14(12)30-15-9-5-3-7-13(15)16/h2-9,16H,10-11H2,1H3,(H,24,28).
What are the key properties of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide?
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 71793261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).