1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione

C9H10ClN3O2 — CID 165474388

IUPAC1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione
SMILESCn1ncc(C(=O)CC(=O)C2(Cl)CC2)n1
InChIInChI=1S/C9H10ClN3O2/c1-13-11-5-6(12-13)7(14)4-8(15)9(10)2-3-9/h5H,2-4H2,1H3
InChIKeyDIKCWBVKLSCWAT-UHFFFAOYSA-N
MW227.65 g/mol
LogP0.73
Rot. Bonds4

About 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione

1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione (PubChem CID 165474388) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione
PubChem CID165474388
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione
SMILESCn1ncc(C(=O)CC(=O)C2(Cl)CC2)n1
InChIInChI=1S/C9H10ClN3O2/c1-13-11-5-6(12-13)7(14)4-8(15)9(10)2-3-9/h5H,2-4H2,1H3
InChIKeyDIKCWBVKLSCWAT-UHFFFAOYSA-N
XLogP0.73
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-methyltriazole-4-carboxamide
CID 137244792
N-(azetidin-3-yl)-2-methyltriazole-4-carboxamide
CID 126978139
N-(cyclopropylmethyl)-2-methyltriazole-4-carboxamide
CID 130608801
2-methyl-N-pyrimidin-2-yltriazole-4-carboxamide
CID 110691520
N-[4-(aminomethyl)oxan-4-yl]-2-methyltriazole-4-carboxamide
CID 112735728
N-(2-amino-2-oxoethyl)-2-methyltriazole-4-carboxamide
CID 130519437
(4-methylpiperidin-1-yl)-(2-methyltriazol-4-yl)methanone
CID 110691356
2,3-dimethyl-1-(2-methyltriazol-4-yl)butan-1-one
CID 130603531
2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one
CID 130626056
1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone
CID 131071593
1-[(2-methyltriazol-4-yl)methyl]cyclopentane-1-carboxylic acid
CID 130591907
(4-ethylpiperazin-1-yl)-(2-methyltriazol-4-yl)methanone
CID 110691366

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione (CID 165474388) is 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione is Cn1ncc(C(=O)CC(=O)C2(Cl)CC2)n1.
What is the InChIKey of 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione?
The InChIKey is DIKCWBVKLSCWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-13-11-5-6(12-13)7(14)4-8(15)9(10)2-3-9/h5H,2-4H2,1H3.
What are the key properties of 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione?
1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione has a molecular weight of 227.65 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorocyclopropyl)-3-(2-methyltriazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 165474388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).