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

C19H14ClF3N6O — CID 167677596

IUPACN-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)NC(C)c2nc(Cl)nn2-c2ccc(C#N)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N6O/c1-10-5-13(7-14(6-10)19(21,22)23)17(30)26-11(2)16-27-18(20)28-29(16)15-4-3-12(8-24)9-25-15/h3-7,9,11H,1-2H3,(H,26,30)
InChIKeyVAYDIMPGYUMVDC-UHFFFAOYSA-N
MW434.81 g/mol
LogP4.01
Rot. Bonds4

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

N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide (PubChem CID 167677596) has the molecular formula C19H14ClF3N6O and a molecular weight of 434.81 g/mol. Its IUPAC name is N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide
PubChem CID167677596
Molecular FormulaC19H14ClF3N6O
Molecular Weight434.81 g/mol
Exact Mass434.09
IUPAC NameN-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)NC(C)c2nc(Cl)nn2-c2ccc(C#N)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N6O/c1-10-5-13(7-14(6-10)19(21,22)23)17(30)26-11(2)16-27-18(20)28-29(16)15-4-3-12(8-24)9-25-15/h3-7,9,11H,1-2H3,(H,26,30)
InChIKeyVAYDIMPGYUMVDC-UHFFFAOYSA-N
XLogP4.01
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164936024
N-[1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 162502491
N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 155101402
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
3-chloro-5-(2-cyanopropan-2-yl)-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156832663
3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 164936065
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164936018
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
CID 162496253
N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide
CID 162502479
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-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930579

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide (CID 167677596) is N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide is Cc1cc(C(=O)NC(C)c2nc(Cl)nn2-c2ccc(C#N)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is VAYDIMPGYUMVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N6O/c1-10-5-13(7-14(6-10)19(21,22)23)17(30)26-11(2)16-27-18(20)28-29(16)15-4-3-12(8-24)9-25-15/h3-7,9,11H,1-2H3,(H,26,30).
What are the key properties of N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide?
N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 434.81 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167677596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).