5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid

C18H26N4O2 — CID 172896626

IUPAC5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid
SMILESCCc1nc(-c2cccc(C(C)N3CCCC3)c2)nn1C.O=CO
InChIInChI=1S/C17H24N4.CH2O2/c1-4-16-18-17(19-20(16)3)15-9-7-8-14(12-15)13(2)21-10-5-6-11-21;2-1-3/h7-9,12-13H,4-6,10-11H2,1-3H3;1H,(H,2,3)
InChIKeyZWKRNZQDHKISID-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.90
Rot. Bonds4

About 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid

5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid (PubChem CID 172896626) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid.

Molecular Properties

Compound Name5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid
PubChem CID172896626
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid
SMILESCCc1nc(-c2cccc(C(C)N3CCCC3)c2)nn1C.O=CO
InChIInChI=1S/C17H24N4.CH2O2/c1-4-16-18-17(19-20(16)3)15-9-7-8-14(12-15)13(2)21-10-5-6-11-21;2-1-3/h7-9,12-13H,4-6,10-11H2,1-3H3;1H,(H,2,3)
InChIKeyZWKRNZQDHKISID-UHFFFAOYSA-N
XLogP2.90
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole
CID 121497591
[1-methyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]methanol
CID 155497871
formic acid;5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridin-2-one
CID 154907704
4,6-dimethoxy-2-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
CID 125442859
piperidin-1-yl-[4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]methanone
CID 97438053
1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
CID 122566893
N,N-dimethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-2-carboxamide
CID 77092102
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 122565779
2,8-dimethyl-6-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 126451324
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
4,6-dimethyl-2-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyridine-3-carboxamide
CID 95125725
2-methyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 121495759

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid?
The IUPAC name of 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid (CID 172896626) is 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid.
What is the SMILES notation for 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid?
The canonical SMILES for 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid is CCc1nc(-c2cccc(C(C)N3CCCC3)c2)nn1C.O=CO.
What is the InChIKey of 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid?
The InChIKey is ZWKRNZQDHKISID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4.CH2O2/c1-4-16-18-17(19-20(16)3)15-9-7-8-14(12-15)13(2)21-10-5-6-11-21;2-1-3/h7-9,12-13H,4-6,10-11H2,1-3H3;1H,(H,2,3).
What are the key properties of 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid?
5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid has a molecular weight of 330.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid is sourced from PubChem (CID 172896626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).