2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline

C29H24N4O — CID 21014275

IUPAC2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline
SMILESCC1C=C(Cc2cccc(-c3ncn[nH]3)c2)c2ccc(OCc3ccc4ccccc4n3)cc21
InChIInChI=1S/C29H24N4O/c1-19-13-23(15-20-5-4-7-22(14-20)29-30-18-31-33-29)26-12-11-25(16-27(19)26)34-17-24-10-9-21-6-2-3-8-28(21)32-24/h2-14,16,18-19H,15,17H2,1H3,(H,30,31,33)
InChIKeyCZWCKPWCNWSXGQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP6.34
Rot. Bonds6

About 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline

2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline (PubChem CID 21014275) has the molecular formula C29H24N4O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline.

Molecular Properties

Compound Name2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline
PubChem CID21014275
Molecular FormulaC29H24N4O
Molecular Weight444.54 g/mol
Exact Mass444.20
IUPAC Name2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline
SMILESCC1C=C(Cc2cccc(-c3ncn[nH]3)c2)c2ccc(OCc3ccc4ccccc4n3)cc21
InChIInChI=1S/C29H24N4O/c1-19-13-23(15-20-5-4-7-22(14-20)29-30-18-31-33-29)26-12-11-25(16-27(19)26)34-17-24-10-9-21-6-2-3-8-28(21)32-24/h2-14,16,18-19H,15,17H2,1H3,(H,30,31,33)
InChIKeyCZWCKPWCNWSXGQ-UHFFFAOYSA-N
XLogP6.34
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline with MolForge

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Related Compounds

Cc-401
CID 10430360
Pyrazole, 16
CID 11567059
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-vinyl}-phenoxymethyl)-quinoline
CID 10222948
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-ethyl}-phenoxymethyl)-quinoline
CID 10294833
2-[[3-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
CID 14742712
2-[[3-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14742717
2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14742718
2-[[4-[5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
CID 14742720
N-[2-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 44222969
N-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 44222977
N-(2-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57395547
2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline
CID 70690058

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline?
The IUPAC name of 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline (CID 21014275) is 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline.
What is the SMILES notation for 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline?
The canonical SMILES for 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline is CC1C=C(Cc2cccc(-c3ncn[nH]3)c2)c2ccc(OCc3ccc4ccccc4n3)cc21.
What is the InChIKey of 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline?
The InChIKey is CZWCKPWCNWSXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O/c1-19-13-23(15-20-5-4-7-22(14-20)29-30-18-31-33-29)26-12-11-25(16-27(19)26)34-17-24-10-9-21-6-2-3-8-28(21)32-24/h2-14,16,18-19H,15,17H2,1H3,(H,30,31,33).
What are the key properties of 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline?
2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline has a molecular weight of 444.54 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3H-inden-5-yl]oxymethyl]quinoline is sourced from PubChem (CID 21014275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).