5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole

C16H22N4O — CID 121497591

IUPAC5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole
SMILESCOc1nc(-c2cccc(C(C)N3CCCC3)c2)nn1C
InChIInChI=1S/C16H22N4O/c1-12(20-9-4-5-10-20)13-7-6-8-14(11-13)15-17-16(21-3)19(2)18-15/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyFMELDPTVMWWVEQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.65
Rot. Bonds4

About 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole

5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole (PubChem CID 121497591) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole
PubChem CID121497591
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole
SMILESCOc1nc(-c2cccc(C(C)N3CCCC3)c2)nn1C
InChIInChI=1S/C16H22N4O/c1-12(20-9-4-5-10-20)13-7-6-8-14(11-13)15-17-16(21-3)19(2)18-15/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyFMELDPTVMWWVEQ-UHFFFAOYSA-N
XLogP2.65
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole (CID 121497591) is 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole is COc1nc(-c2cccc(C(C)N3CCCC3)c2)nn1C.
What is the InChIKey of 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole?
The InChIKey is FMELDPTVMWWVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(20-9-4-5-10-20)13-7-6-8-14(11-13)15-17-16(21-3)19(2)18-15/h6-8,11-12H,4-5,9-10H2,1-3H3.
What are the key properties of 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole?
5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole has a molecular weight of 286.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 121497591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).