1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine

C13H21N5 — CID 66405884

IUPAC1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1Cc1ncnn1CC
InChIInChI=1S/C13H21N5/c1-3-11(14)8-12-6-5-7-17(12)9-13-15-10-16-18(13)4-2/h5-7,10-11H,3-4,8-9,14H2,1-2H3
InChIKeyRCNQGQUZIVTQJE-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.43
Rot. Bonds6

About 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine

1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine (PubChem CID 66405884) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
PubChem CID66405884
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1Cc1ncnn1CC
InChIInChI=1S/C13H21N5/c1-3-11(14)8-12-6-5-7-17(12)9-13-15-10-16-18(13)4-2/h5-7,10-11H,3-4,8-9,14H2,1-2H3
InChIKeyRCNQGQUZIVTQJE-UHFFFAOYSA-N
XLogP1.43
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-2-yl]propan-2-amine
CID 66404253
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]butan-2-amine
CID 66406093
1-[1-[(3-methyl-2-pyridinyl)methyl]pyrrol-2-yl]butan-2-amine
CID 112651314
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
CID 66405681
N-[1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 79103070
1-[1-(quinolin-8-ylmethyl)pyrrol-2-yl]butan-2-amine
CID 66405485
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105314
1-[1-[(1-methylindazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
CID 66404468
1-[1-(2-pyridin-2-ylethyl)pyrrol-2-yl]butan-2-amine
CID 66404885
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-2-amine
CID 66398211
1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 114859185

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine?
The IUPAC name of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine (CID 66405884) is 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine is CCC(N)Cc1cccn1Cc1ncnn1CC.
What is the InChIKey of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine?
The InChIKey is RCNQGQUZIVTQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-3-11(14)8-12-6-5-7-17(12)9-13-15-10-16-18(13)4-2/h5-7,10-11H,3-4,8-9,14H2,1-2H3.
What are the key properties of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine?
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine has a molecular weight of 247.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine is sourced from PubChem (CID 66405884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).