(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone

C8H11ClN4O — CID 130521214

IUPAC(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC(Cl)C2)nn1
InChIInChI=1S/C8H11ClN4O/c1-12-5-7(10-11-12)8(14)13-3-2-6(9)4-13/h5-6H,2-4H2,1H3
InChIKeyCGJVNLBNQVYDKC-UHFFFAOYSA-N
MW214.66 g/mol
LogP0.27
Rot. Bonds1

About (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone

(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone (PubChem CID 130521214) has the molecular formula C8H11ClN4O and a molecular weight of 214.66 g/mol. Its IUPAC name is (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone
PubChem CID130521214
Molecular FormulaC8H11ClN4O
Molecular Weight214.66 g/mol
Exact Mass214.06
IUPAC Name(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC(Cl)C2)nn1
InChIInChI=1S/C8H11ClN4O/c1-12-5-7(10-11-12)8(14)13-3-2-6(9)4-13/h5-6H,2-4H2,1H3
InChIKeyCGJVNLBNQVYDKC-UHFFFAOYSA-N
XLogP0.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.66
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 110471518
[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 129270615
[4-(chloromethyl)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 164663089
[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 130521226
(3-bromo-4-methylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 164663138
1-(1-methyltriazole-4-carbonyl)piperidine-4-carboxylic acid
CID 110461894
(3-aminopiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 121200479
(3,5-dimethylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 110436926
(1-methyltriazol-4-yl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110471567
(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608567
(1-methyltriazol-4-yl)-[3-(propylamino)piperidin-1-yl]methanone
CID 112735515
(3-chloropyrrolidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 63394911

Frequently Asked Questions

What is the IUPAC name of (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone?
The IUPAC name of (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone (CID 130521214) is (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone is Cn1cc(C(=O)N2CCC(Cl)C2)nn1.
What is the InChIKey of (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone?
The InChIKey is CGJVNLBNQVYDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O/c1-12-5-7(10-11-12)8(14)13-3-2-6(9)4-13/h5-6H,2-4H2,1H3.
What are the key properties of (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone?
(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone has a molecular weight of 214.66 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 130521214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).