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

C13H17ClN4O — CID 106303213

IUPAC2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCn1cnnc1Cn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H17ClN4O/c1-4-17-8-15-16-13(17)7-18-9(2)5-11(10(18)3)12(19)6-14/h5,8H,4,6-7H2,1-3H3
InChIKeyRUVCBIDZZKRSLZ-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.19
Rot. Bonds5

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

2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 106303213) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID106303213
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCn1cnnc1Cn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H17ClN4O/c1-4-17-8-15-16-13(17)7-18-9(2)5-11(10(18)3)12(19)6-14/h5,8H,4,6-7H2,1-3H3
InChIKeyRUVCBIDZZKRSLZ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone
CID 63330245
2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 82748548
2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone
CID 63306610
2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 54962460
2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 63280725
4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 9438362
2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone
CID 43145756
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone
CID 63957827
2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
CID 62642593
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
CID 106330600
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 106303213) is 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is CCn1cnnc1Cn1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is RUVCBIDZZKRSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-4-17-8-15-16-13(17)7-18-9(2)5-11(10(18)3)12(19)6-14/h5,8H,4,6-7H2,1-3H3.
What are the key properties of 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 280.76 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 106303213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).