4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide

C14H17N5O3 — CID 8835372

IUPAC4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ncn[nH]1
InChIInChI=1S/C14H17N5O3/c20-11(17-14-15-8-16-18-14)6-3-7-19-12(21)9-4-1-2-5-10(9)13(19)22/h1-2,8-10H,3-7H2,(H2,15,16,17,18,20)/t9-,10+
InChIKeyPGWWIVRFELLFMI-AOOOYVTPSA-N
MW303.32 g/mol
LogP0.47
Rot. Bonds5

About 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide

4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 8835372) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID8835372
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESO=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ncn[nH]1
InChIInChI=1S/C14H17N5O3/c20-11(17-14-15-8-16-18-14)6-3-7-19-12(21)9-4-1-2-5-10(9)13(19)22/h1-2,8-10H,3-7H2,(H2,15,16,17,18,20)/t9-,10+
InChIKeyPGWWIVRFELLFMI-AOOOYVTPSA-N
XLogP0.47
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 8835372) is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide is O=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ncn[nH]1.
What is the InChIKey of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is PGWWIVRFELLFMI-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H17N5O3/c20-11(17-14-15-8-16-18-14)6-3-7-19-12(21)9-4-1-2-5-10(9)13(19)22/h1-2,8-10H,3-7H2,(H2,15,16,17,18,20)/t9-,10+.
What are the key properties of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide?
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 303.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 8835372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).