(3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C10H9ClN4O2 — CID 712728

IUPAC(3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1c1ncn[nH]1
InChIInChI=1S/C10H9ClN4O2/c11-5-1-2-6-7(3-5)9(17)15(8(6)16)10-12-4-13-14-10/h1,4,6-7H,2-3H2,(H,12,13,14)/t6-,7-/m1/s1
InChIKeyGHQNMKXHBGBQQQ-RNFRBKRXSA-N
MW252.66 g/mol
LogP0.83
Rot. Bonds1

About (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 712728) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID712728
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name(3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1c1ncn[nH]1
InChIInChI=1S/C10H9ClN4O2/c11-5-1-2-6-7(3-5)9(17)15(8(6)16)10-12-4-13-14-10/h1,4,6-7H,2-3H2,(H,12,13,14)/t6-,7-/m1/s1
InChIKeyGHQNMKXHBGBQQQ-RNFRBKRXSA-N
XLogP0.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2907875
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
(3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701541
(3aR,7aR)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701536
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7121376
(3aS,7aS)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701534
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
5-chloro-2-[2-(dimethylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 126476507
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 712728) is (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1c1ncn[nH]1.
What is the InChIKey of (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GHQNMKXHBGBQQQ-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-5-1-2-6-7(3-5)9(17)15(8(6)16)10-12-4-13-14-10/h1,4,6-7H,2-3H2,(H,12,13,14)/t6-,7-/m1/s1.
What are the key properties of (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 252.66 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 712728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).