2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone

C13H17ClN4O — CID 63330245

IUPAC2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCc1nncn1C
InChIInChI=1S/C13H17ClN4O/c1-9-6-11(12(19)7-14)10(2)18(9)5-4-13-16-15-8-17(13)3/h6,8H,4-5,7H2,1-3H3
InChIKeyYXUBIRAVHJAERA-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.90
Rot. Bonds5

About 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone (PubChem CID 63330245) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone
PubChem CID63330245
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCc1nncn1C
InChIInChI=1S/C13H17ClN4O/c1-9-6-11(12(19)7-14)10(2)18(9)5-4-13-16-15-8-17(13)3/h6,8H,4-5,7H2,1-3H3
InChIKeyYXUBIRAVHJAERA-UHFFFAOYSA-N
XLogP1.90
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone (CID 63330245) is 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1CCc1nncn1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone?
The InChIKey is YXUBIRAVHJAERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-9-6-11(12(19)7-14)10(2)18(9)5-4-13-16-15-8-17(13)3/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone has a molecular weight of 280.76 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 63330245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).