2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide

C19H22ClN5O3 — CID 22041704

IUPAC2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide
SMILESN#CCn1cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C19H22ClN5O3/c20-16-8-7-14(25-19(28)24(10-9-21)12-22-25)11-15(16)18(27)23-17(26)13-5-3-1-2-4-6-13/h7-8,11-13,17,26H,1-6,10H2,(H,23,27)
InChIKeyVHLWRNUVRHVBFM-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.23
Rot. Bonds5

About 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide

2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide (PubChem CID 22041704) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide
PubChem CID22041704
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Name2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide
SMILESN#CCn1cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C19H22ClN5O3/c20-16-8-7-14(25-19(28)24(10-9-21)12-22-25)11-15(16)18(27)23-17(26)13-5-3-1-2-4-6-13/h7-8,11-13,17,26H,1-6,10H2,(H,23,27)
InChIKeyVHLWRNUVRHVBFM-UHFFFAOYSA-N
XLogP2.23
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide?
The IUPAC name of 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide (CID 22041704) is 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide is N#CCn1cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide?
The InChIKey is VHLWRNUVRHVBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c20-16-8-7-14(25-19(28)24(10-9-21)12-22-25)11-15(16)18(27)23-17(26)13-5-3-1-2-4-6-13/h7-8,11-13,17,26H,1-6,10H2,(H,23,27).
What are the key properties of 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide?
2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide has a molecular weight of 403.87 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide is sourced from PubChem (CID 22041704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).