(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H15FN4O2 — CID 16654897

IUPAC(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H15FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h1-2,5-8,12-13H,3-4,9H2,(H,19,20,21)/t12-,13+
InChIKeySXNPVEFBHOXCKX-BETUJISGSA-N
MW326.33 g/mol
LogP1.99
Rot. Bonds3

About (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 16654897) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID16654897
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H15FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h1-2,5-8,12-13H,3-4,9H2,(H,19,20,21)/t12-,13+
InChIKeySXNPVEFBHOXCKX-BETUJISGSA-N
XLogP1.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2946732
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2974760
2-(3-benzyl-1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975791
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975955
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-isoindole-1,3(2H)-dione
CID 1250695
2-(5-benzyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
CID 1249502
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687723
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-fluoroisoindole-1,3-dione
CID 16654895
CID 2974351
CID 2974351
1-isobutyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
CID 50973470
2-(4-fluorophenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 51107569
3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine
CID 56874754

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 16654897) is (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SXNPVEFBHOXCKX-BETUJISGSA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h1-2,5-8,12-13H,3-4,9H2,(H,19,20,21)/t12-,13+.
What are the key properties of (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 326.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 16654897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).