3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide

C21H18ClN5O2 — CID 166211442

IUPAC3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nnc(CNC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)n1C1CC1
InChIInChI=1S/C21H18ClN5O2/c1-13-25-26-20(27(13)16-7-8-16)12-24-21(28)14-6-9-19(17(22)10-14)29-18-5-3-2-4-15(18)11-23/h2-6,9-10,16H,7-8,12H2,1H3,(H,24,28)
InChIKeyQDGORPHKOKEWCQ-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.17
Rot. Bonds6

About 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide

3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 166211442) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID166211442
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nnc(CNC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)n1C1CC1
InChIInChI=1S/C21H18ClN5O2/c1-13-25-26-20(27(13)16-7-8-16)12-24-21(28)14-6-9-19(17(22)10-14)29-18-5-3-2-4-15(18)11-23/h2-6,9-10,16H,7-8,12H2,1H3,(H,24,28)
InChIKeyQDGORPHKOKEWCQ-UHFFFAOYSA-N
XLogP4.17
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(2-cyanophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 57344336
3-chloro-4-(2-cyanophenoxy)-N-[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]benzamide
CID 90655839
3-chloro-4-(2-cyanophenoxy)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 75434882
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 158066458
N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,3-diphenylpyrazole-4-carboxamide
CID 75450088
4-chloro-N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 126773701
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide
CID 86784884
2-(2,4-dichlorophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 48675543
3-chloro-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 110762427
3-chloro-4-[(3-cyano-2-pyridinyl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 123882526
3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 67679488

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 166211442) is 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nnc(CNC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)n1C1CC1.
What is the InChIKey of 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is QDGORPHKOKEWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-13-25-26-20(27(13)16-7-8-16)12-24-21(28)14-6-9-19(17(22)10-14)29-18-5-3-2-4-15(18)11-23/h2-6,9-10,16H,7-8,12H2,1H3,(H,24,28).
What are the key properties of 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 407.86 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyanophenoxy)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 166211442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).