3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide

C22H19N7O — CID 166817463

IUPAC3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide
SMILESCCc1cc(C(=O)NCc2ncnn2-c2ccc(C#N)cn2)cc(C2(C#N)CC2)c1
InChIInChI=1S/C22H19N7O/c1-2-15-7-17(9-18(8-15)22(13-24)5-6-22)21(30)26-12-20-27-14-28-29(20)19-4-3-16(10-23)11-25-19/h3-4,7-9,11,14H,2,5-6,12H2,1H3,(H,26,30)
InChIKeyKRLNICAEGWBSAK-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.58
Rot. Bonds6

About 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide

3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide (PubChem CID 166817463) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide.

Molecular Properties

Compound Name3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide
PubChem CID166817463
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide
SMILESCCc1cc(C(=O)NCc2ncnn2-c2ccc(C#N)cn2)cc(C2(C#N)CC2)c1
InChIInChI=1S/C22H19N7O/c1-2-15-7-17(9-18(8-15)22(13-24)5-6-22)21(30)26-12-20-27-14-28-29(20)19-4-3-16(10-23)11-25-19/h3-4,7-9,11,14H,2,5-6,12H2,1H3,(H,26,30)
InChIKeyKRLNICAEGWBSAK-UHFFFAOYSA-N
XLogP2.58
TPSA120.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-chloro-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 146206332
3-ethyl-N-[[2-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethylsulfanyl)benzamide
CID 166817413
3-ethyl-N-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethylsulfanyl)benzamide
CID 166817276
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 168950601
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
CID 162496253
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide
CID 164935942
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930573
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-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
6-[5-[(1S)-1-aminoethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
CID 155676495

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide?
The IUPAC name of 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide (CID 166817463) is 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide.
What is the SMILES notation for 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide?
The canonical SMILES for 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide is CCc1cc(C(=O)NCc2ncnn2-c2ccc(C#N)cn2)cc(C2(C#N)CC2)c1.
What is the InChIKey of 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide?
The InChIKey is KRLNICAEGWBSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-2-15-7-17(9-18(8-15)22(13-24)5-6-22)21(30)26-12-20-27-14-28-29(20)19-4-3-16(10-23)11-25-19/h3-4,7-9,11,14H,2,5-6,12H2,1H3,(H,26,30).
What are the key properties of 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide?
3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide has a molecular weight of 397.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanocyclopropyl)-N-[[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-ethylbenzamide is sourced from PubChem (CID 166817463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).