1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

C13H18N4O — CID 79109925

IUPAC1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCCn1ncnc1Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C13H18N4O/c1-4-17-12(14-9-15-17)8-16-6-5-11(7-16)13(18)10(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyWBLNOHWYZSBSKR-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.99
Rot. Bonds5

About 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 79109925) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID79109925
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCCn1ncnc1Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C13H18N4O/c1-4-17-12(14-9-15-17)8-16-6-5-11(7-16)13(18)10(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyWBLNOHWYZSBSKR-UHFFFAOYSA-N
XLogP1.99
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105314
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-2-amine
CID 66398211
1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79099827
N-ethyl-1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105165
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098304
1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one
CID 130529478
1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]ethanamine
CID 79101803
2-methyl-1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79109764
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 107045406
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (CID 79109925) is 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is CCn1ncnc1Cn1ccc(C(=O)C(C)C)c1.
What is the InChIKey of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is WBLNOHWYZSBSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-17-12(14-9-15-17)8-16-6-5-11(7-16)13(18)10(2)3/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 246.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79109925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).