3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one

C9H11N5O — CID 114529531

IUPAC3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1ncn[nH]1
InChIInChI=1S/C9H11N5O/c1-14-5-4-10-8(14)3-2-7(15)9-11-6-12-13-9/h4-6H,2-3H2,1H3,(H,11,12,13)
InChIKeyDAGCQSRENBJBSP-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.35
Rot. Bonds4

About 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one

3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one (PubChem CID 114529531) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one
PubChem CID114529531
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1ncn[nH]1
InChIInChI=1S/C9H11N5O/c1-14-5-4-10-8(14)3-2-7(15)9-11-6-12-13-9/h4-6H,2-3H2,1H3,(H,11,12,13)
InChIKeyDAGCQSRENBJBSP-UHFFFAOYSA-N
XLogP0.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-propylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 79744288
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
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3-(1-methylimidazol-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 115811872
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
1-(furan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
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1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529457
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
1-(2,5-dimethylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811905
1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
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1-(2-methylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529651
3-(1-methylimidazol-2-yl)-1-naphthalen-1-ylpropan-1-one
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1-(2,6-dimethyl-3-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133820

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one?
The IUPAC name of 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one (CID 114529531) is 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one is Cn1ccnc1CCC(=O)c1ncn[nH]1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one?
The InChIKey is DAGCQSRENBJBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-14-5-4-10-8(14)3-2-7(15)9-11-6-12-13-9/h4-6H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one?
3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one has a molecular weight of 205.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one is sourced from PubChem (CID 114529531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).