2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one

C12H16N4O — CID 107045406

IUPAC2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(Cc2cn(C)nn2)c1
InChIInChI=1S/C12H16N4O/c1-9(2)12(17)10-4-5-16(6-10)8-11-7-15(3)14-13-11/h4-7,9H,8H2,1-3H3
InChIKeyYBTDEFWYTCLCQZ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.50
Rot. Bonds4

About 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one

2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 107045406) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID107045406
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(Cc2cn(C)nn2)c1
InChIInChI=1S/C12H16N4O/c1-9(2)12(17)10-4-5-16(6-10)8-11-7-15(3)14-13-11/h4-7,9H,8H2,1-3H3
InChIKeyYBTDEFWYTCLCQZ-UHFFFAOYSA-N
XLogP1.50
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone
CID 107045409
2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79108001
1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79108839
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
N-ethyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 107045562
2-methyl-1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79109764
2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile
CID 79109579
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109925
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 103047355
2-methyl-1-[1-(quinolin-8-ylmethyl)pyrrol-3-yl]propan-1-one
CID 79108258
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108990

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one (CID 107045406) is 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one is CC(C)C(=O)c1ccn(Cc2cn(C)nn2)c1.
What is the InChIKey of 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is YBTDEFWYTCLCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9(2)12(17)10-4-5-16(6-10)8-11-7-15(3)14-13-11/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 232.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 107045406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).