1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C75H91BrN18O3S3 — CID 158754928

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 158754928) has the molecular formula C75H91BrN18O3S3 and a molecular weight of 1468.78 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

• Compound Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
• PubChem CID: 158754928
• Molecular Formula: C75H91BrN18O3S3
• Molecular Weight: 1468.78 g/mol
• Exact Mass: 1466.59
• IUPAC Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
• SMILES: CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(C)nnc3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(C)nnc3C2)s1)Cc1c[nH]c2ccccc12.Cc1nnc2n1CCNC2
• InChI: InChI=1S/2C25H30N6OS.C19H21BrN2OS.C6H10N4/c2*1-3-4-7-18(12-19-14-26-21-9-6-5-8-20(19)21)13-22(32)23-15-27-25(33-23)30-10-11-31-17(2)28-29-24(31)16-30;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-5-8-9-6-4-7-2-3-10(5)6/h2*5-6,8-9,14-15,18,26H,3-4,7,10-13,16H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;7H,2-4H2,1H3
• InChIKey: INYGMPCINGYPSK-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 247.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.78
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?

The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 158754928) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?

The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(C)nnc3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(C)nnc3C2)s1)Cc1c[nH]c2ccccc12.Cc1nnc2n1CCNC2.

What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?

The InChIKey is INYGMPCINGYPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H30N6OS.C19H21BrN2OS.C6H10N4/c2*1-3-4-7-18(12-19-14-26-21-9-6-5-8-20(19)21)13-22(32)23-15-27-25(33-23)30-10-11-31-17(2)28-29-24(31)16-30;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-5-8-9-6-4-7-2-3-10(5)6/h2*5-6,8-9,14-15,18,26H,3-4,7,10-13,16H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;7H,2-4H2,1H3.

What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 1468.78 g/mol, XLogP of 16.03, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one);3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 158754928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).