2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline

C77H67N15OS2 — CID 160921539

About 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline

2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline (PubChem CID 160921539) has the molecular formula C77H67N15OS2 and a molecular weight of 1282.62 g/mol. Its IUPAC name is 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline.

Molecular Properties

• Compound Name: 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline
• PubChem CID: 160921539
• Molecular Formula: C77H67N15OS2
• Molecular Weight: 1282.62 g/mol
• Exact Mass: 1281.51
• IUPAC Name: 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline
• SMILES: CC(CCc1nn[nH]n1)c1cccc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)c1.c1cc(CCc2cccc(-c3nn[nH]n3)c2)cc(SCc2ccc3ccccc3n2)c1.c1cc(Cc2cccc(-c3nn[nH]n3)c2)cc(SCc2ccc3ccccc3n2)c1
• InChI: InChI=1S/C28H27N5O.C25H21N5S.C24H19N5S/c1-20(9-16-28-30-32-33-31-28)24-7-4-5-22(18-24)17-21-10-14-26(15-11-21)34-19-25-13-12-23-6-2-3-8-27(23)29-25;1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25;1-2-10-23-19(7-1)11-12-21(25-23)16-30-22-9-4-6-18(15-22)13-17-5-3-8-20(14-17)24-26-28-29-27-24/h2-8,10-15,18,20H,9,16-17,19H2,1H3,(H,30,31,32,33);1-10,13-16H,11-12,17H2,(H,27,28,29,30);1-12,14-15H,13,16H2,(H,26,27,28,29)
• InChIKey: SSCFJHRWEXVAFM-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 211.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.62
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline?

The IUPAC name of 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline (CID 160921539) is 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline.

What is the SMILES notation for 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline?

The canonical SMILES for 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline is CC(CCc1nn[nH]n1)c1cccc(Cc2ccc(OCc3ccc4ccccc4n3)cc2)c1.c1cc(CCc2cccc(-c3nn[nH]n3)c2)cc(SCc2ccc3ccccc3n2)c1.c1cc(Cc2cccc(-c3nn[nH]n3)c2)cc(SCc2ccc3ccccc3n2)c1.

What is the InChIKey of 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline?

The InChIKey is SSCFJHRWEXVAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O.C25H21N5S.C24H19N5S/c1-20(9-16-28-30-32-33-31-28)24-7-4-5-22(18-24)17-21-10-14-26(15-11-21)34-19-25-13-12-23-6-2-3-8-27(23)29-25;1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25;1-2-10-23-19(7-1)11-12-21(25-23)16-30-22-9-4-6-18(15-22)13-17-5-3-8-20(14-17)24-26-28-29-27-24/h2-8,10-15,18,20H,9,16-17,19H2,1H3,(H,30,31,32,33);1-10,13-16H,11-12,17H2,(H,27,28,29,30);1-12,14-15H,13,16H2,(H,26,27,28,29).

What are the key properties of 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline?

2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline has a molecular weight of 1282.62 g/mol, XLogP of 16.44, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[4-(2H-tetrazol-5-yl)butan-2-yl]phenyl]methyl]phenoxy]methyl]quinoline;2-[[3-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]sulfanylmethyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]sulfanylmethyl]quinoline is sourced from PubChem (CID 160921539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).