4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide

C21H20FN5O — CID 120881608

IUPAC4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C21H20FN5O/c22-18-16-9-10-23-11-15(16)7-8-17(18)24-21(28)14-5-3-13(4-6-14)20-25-19(26-27-20)12-1-2-12/h3-8,12,23H,1-2,9-11H2,(H,24,28)(H,25,26,27)
InChIKeyLRYZUUSJUMNBIP-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.39
Rot. Bonds4

About 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide

4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide (PubChem CID 120881608) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
PubChem CID120881608
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C21H20FN5O/c22-18-16-9-10-23-11-15(16)7-8-17(18)24-21(28)14-5-3-13(4-6-14)20-25-19(26-27-20)12-1-2-12/h3-8,12,23H,1-2,9-11H2,(H,24,28)(H,25,26,27)
InChIKeyLRYZUUSJUMNBIP-UHFFFAOYSA-N
XLogP3.39
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The IUPAC name of 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide (CID 120881608) is 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide.
What is the SMILES notation for 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The canonical SMILES for 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide is O=C(Nc1ccc2c(c1F)CCNC2)c1ccc(-c2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The InChIKey is LRYZUUSJUMNBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-18-16-9-10-23-11-15(16)7-8-17(18)24-21(28)14-5-3-13(4-6-14)20-25-19(26-27-20)12-1-2-12/h3-8,12,23H,1-2,9-11H2,(H,24,28)(H,25,26,27).
What are the key properties of 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide has a molecular weight of 377.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide is sourced from PubChem (CID 120881608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).