1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone

C14H21N5O — CID 77079683

IUPAC1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCCn1cnnc1CN(C)Cc1cc(C(C)=O)cn1C
InChIInChI=1S/C14H21N5O/c1-5-19-10-15-16-14(19)9-17(3)8-13-6-12(11(2)20)7-18(13)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyJIHWLYVRUPMDLA-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.47
Rot. Bonds6

About 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone

1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone (PubChem CID 77079683) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone
PubChem CID77079683
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCCn1cnnc1CN(C)Cc1cc(C(C)=O)cn1C
InChIInChI=1S/C14H21N5O/c1-5-19-10-15-16-14(19)9-17(3)8-13-6-12(11(2)20)7-18(13)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyJIHWLYVRUPMDLA-UHFFFAOYSA-N
XLogP1.47
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone (CID 77079683) is 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone is CCn1cnnc1CN(C)Cc1cc(C(C)=O)cn1C.
What is the InChIKey of 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone?
The InChIKey is JIHWLYVRUPMDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-5-19-10-15-16-14(19)9-17(3)8-13-6-12(11(2)20)7-18(13)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone?
1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone has a molecular weight of 275.36 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 77079683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).