5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole

C22H24N4 — CID 21180339

IUPAC5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
SMILESc1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc4c(c3)CCC4)n2)c1
InChIInChI=1S/C22H24N4/c1-2-12-26(11-1)15-16-5-3-8-19(13-16)21-23-22(25-24-21)20-10-9-17-6-4-7-18(17)14-20/h3,5,8-10,13-14H,1-2,4,6-7,11-12,15H2,(H,23,24,25)
InChIKeyXVIBBPKHUSRHRF-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.22
Rot. Bonds4

About 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole

5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 21180339) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
PubChem CID21180339
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
SMILESc1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc4c(c3)CCC4)n2)c1
InChIInChI=1S/C22H24N4/c1-2-12-26(11-1)15-16-5-3-8-19(13-16)21-23-22(25-24-21)20-10-9-17-6-4-7-18(17)14-20/h3,5,8-10,13-14H,1-2,4,6-7,11-12,15H2,(H,23,24,25)
InChIKeyXVIBBPKHUSRHRF-UHFFFAOYSA-N
XLogP4.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole (CID 21180339) is 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole is c1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc4c(c3)CCC4)n2)c1.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is XVIBBPKHUSRHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4/c1-2-12-26(11-1)15-16-5-3-8-19(13-16)21-23-22(25-24-21)20-10-9-17-6-4-7-18(17)14-20/h3,5,8-10,13-14H,1-2,4,6-7,11-12,15H2,(H,23,24,25).
What are the key properties of 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 344.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 21180339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).