3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide

C17H10ClF3N6O2 — CID 146206332

IUPAC3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide
SMILESN#Cc1ccc(-n2ncnc2CNC(=O)c2cc(Cl)cc(OC(F)(F)F)c2)nc1
InChIInChI=1S/C17H10ClF3N6O2/c18-12-3-11(4-13(5-12)29-17(19,20)21)16(28)24-8-15-25-9-26-27(15)14-2-1-10(6-22)7-23-14/h1-5,7,9H,8H2,(H,24,28)
InChIKeyDQRXANRUECMVLK-UHFFFAOYSA-N
MW422.75 g/mol
LogP3.02
Rot. Bonds5

About 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide

3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide (PubChem CID 146206332) has the molecular formula C17H10ClF3N6O2 and a molecular weight of 422.75 g/mol. Its IUPAC name is 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide
PubChem CID146206332
Molecular FormulaC17H10ClF3N6O2
Molecular Weight422.75 g/mol
Exact Mass422.05
IUPAC Name3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide
SMILESN#Cc1ccc(-n2ncnc2CNC(=O)c2cc(Cl)cc(OC(F)(F)F)c2)nc1
InChIInChI=1S/C17H10ClF3N6O2/c18-12-3-11(4-13(5-12)29-17(19,20)21)16(28)24-8-15-25-9-26-27(15)14-2-1-10(6-22)7-23-14/h1-5,7,9H,8H2,(H,24,28)
InChIKeyDQRXANRUECMVLK-UHFFFAOYSA-N
XLogP3.02
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide
CID 166817463
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 168950601
3-chloro-N-[(2-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfonyl)benzamide
CID 163439886
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930629
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide
CID 162496238
N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930600
N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide
CID 162502479
3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide
CID 166817413
N-[[3-(5-chloro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 166107276

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide (CID 146206332) is 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide is N#Cc1ccc(-n2ncnc2CNC(=O)c2cc(Cl)cc(OC(F)(F)F)c2)nc1.
What is the InChIKey of 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is DQRXANRUECMVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6O2/c18-12-3-11(4-13(5-12)29-17(19,20)21)16(28)24-8-15-25-9-26-27(15)14-2-1-10(6-22)7-23-14/h1-5,7,9H,8H2,(H,24,28).
What are the key properties of 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide?
3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 422.75 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 146206332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).