4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

C18H20N4O2 — CID 98792947

IUPAC4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C18H20N4O2/c23-18(19-14-9-13-7-8-15(14)24-13)12-5-3-11(4-6-12)17-20-16(21-22-17)10-1-2-10/h3-6,10,13-15H,1-2,7-9H2,(H,19,23)(H,20,21,22)/t13-,14+,15-/m1/s1
InChIKeyFSUUSSCPVKVMJU-QLFBSQMISA-N
MW324.38 g/mol
LogP2.40
Rot. Bonds4

About 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 98792947) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID98792947
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESO=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C18H20N4O2/c23-18(19-14-9-13-7-8-15(14)24-13)12-5-3-11(4-6-12)17-20-16(21-22-17)10-1-2-10/h3-6,10,13-15H,1-2,7-9H2,(H,19,23)(H,20,21,22)/t13-,14+,15-/m1/s1
InChIKeyFSUUSSCPVKVMJU-QLFBSQMISA-N
XLogP2.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide (CID 98792947) is 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide is O=C(N[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(-c2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is FSUUSSCPVKVMJU-QLFBSQMISA-N. The full InChI is InChI=1S/C18H20N4O2/c23-18(19-14-9-13-7-8-15(14)24-13)12-5-3-11(4-6-12)17-20-16(21-22-17)10-1-2-10/h3-6,10,13-15H,1-2,7-9H2,(H,19,23)(H,20,21,22)/t13-,14+,15-/m1/s1.
What are the key properties of 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 324.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 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-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 98792947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).