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

C13H18N4O — CID 79099827

IUPAC1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2ncnn2C(C)C)c1
InChIInChI=1S/C13H18N4O/c1-4-12(18)11-5-6-16(7-11)8-13-14-9-15-17(13)10(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyAMULKTWEPJHUJP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.30
Rot. Bonds5

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

1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79099827) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79099827
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2ncnn2C(C)C)c1
InChIInChI=1S/C13H18N4O/c1-4-12(18)11-5-6-16(7-11)8-13-14-9-15-17(13)10(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyAMULKTWEPJHUJP-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one with MolForge

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Related Compounds

1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098304
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109925
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]ethanamine
CID 79101803
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]methanamine
CID 106717912
1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098419
1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 116581476
1-[1-(quinolin-8-ylmethyl)pyrrol-3-yl]propan-1-one
CID 79098174
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105314
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79098631

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one (CID 79099827) is 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2ncnn2C(C)C)c1.
What is the InChIKey of 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is AMULKTWEPJHUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-12(18)11-5-6-16(7-11)8-13-14-9-15-17(13)10(2)3/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 246.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79099827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).