3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide

C17H10ClF6N5O — CID 59607006

IUPAC3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(Cl)c(Cn2nc(C(F)(F)F)nc2C(F)(F)F)c1
InChIInChI=1S/C17H10ClF6N5O/c18-12-4-3-9(13(30)26-11-2-1-5-25-7-11)6-10(12)8-29-15(17(22,23)24)27-14(28-29)16(19,20)21/h1-7H,8H2,(H,26,30)
InChIKeyIXCHDQUOLLNMPN-UHFFFAOYSA-N
MW449.74 g/mol
LogP4.66
Rot. Bonds4

About 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide

3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide (PubChem CID 59607006) has the molecular formula C17H10ClF6N5O and a molecular weight of 449.74 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide
PubChem CID59607006
Molecular FormulaC17H10ClF6N5O
Molecular Weight449.74 g/mol
Exact Mass449.05
IUPAC Name3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(Cl)c(Cn2nc(C(F)(F)F)nc2C(F)(F)F)c1
InChIInChI=1S/C17H10ClF6N5O/c18-12-4-3-9(13(30)26-11-2-1-5-25-7-11)6-10(12)8-29-15(17(22,23)24)27-14(28-29)16(19,20)21/h1-7H,8H2,(H,26,30)
InChIKeyIXCHDQUOLLNMPN-UHFFFAOYSA-N
XLogP4.66
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
CID 58791111
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
3,5-dichloro-N-pyridin-3-ylbenzamide
CID 1245821
3,4-dichloro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26592239
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid
CID 67238451
2-chloro-5-[(3,5-dichlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561918
4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(2-pyridin-3-ylacetyl)phenyl]benzamide
CID 148642856
N-pyridin-3-yl-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide
CID 58267607
3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide
CID 81288851
4-hydroxy-N-pyridin-3-ylbenzamide
CID 15965764

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide (CID 59607006) is 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccc(Cl)c(Cn2nc(C(F)(F)F)nc2C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide?
The InChIKey is IXCHDQUOLLNMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF6N5O/c18-12-4-3-9(13(30)26-11-2-1-5-25-7-11)6-10(12)8-29-15(17(22,23)24)27-14(28-29)16(19,20)21/h1-7H,8H2,(H,26,30).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide?
3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide has a molecular weight of 449.74 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloro-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 59607006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).