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

C11H14N4O — CID 79098304

IUPAC1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2ncnn2C)c1
InChIInChI=1S/C11H14N4O/c1-3-10(16)9-4-5-15(6-9)7-11-12-8-13-14(11)2/h4-6,8H,3,7H2,1-2H3
InChIKeyAUASCRVKVIUCMB-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.26
Rot. Bonds4

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

1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79098304) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79098304
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2ncnn2C)c1
InChIInChI=1S/C11H14N4O/c1-3-10(16)9-4-5-15(6-9)7-11-12-8-13-14(11)2/h4-6,8H,3,7H2,1-2H3
InChIKeyAUASCRVKVIUCMB-UHFFFAOYSA-N
XLogP1.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one (CID 79098304) is 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2ncnn2C)c1.
What is the InChIKey of 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is AUASCRVKVIUCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-3-10(16)9-4-5-15(6-9)7-11-12-8-13-14(11)2/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 218.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).