2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

C27H19Br2N5O2S2 — CID 155522925

IUPAC2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)n2)cc1
InChIInChI=1S/C27H19Br2N5O2S2/c1-36-21-12-6-16(7-13-21)22-14-37-26(30-22)31-23(35)15-38-27-32-24(17-2-8-19(28)9-3-17)25(33-34-27)18-4-10-20(29)11-5-18/h2-14H,15H2,1H3,(H,30,31,35)
InChIKeyHSJCWPCNUPZFDX-UHFFFAOYSA-N
MW669.42 g/mol
LogP7.59
Rot. Bonds8

About 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 155522925) has the molecular formula C27H19Br2N5O2S2 and a molecular weight of 669.42 g/mol. Its IUPAC name is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID155522925
Molecular FormulaC27H19Br2N5O2S2
Molecular Weight669.42 g/mol
Exact Mass666.93
IUPAC Name2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)n2)cc1
InChIInChI=1S/C27H19Br2N5O2S2/c1-36-21-12-6-16(7-13-21)22-14-37-26(30-22)31-23(35)15-38-27-32-24(17-2-8-19(28)9-3-17)25(33-34-27)18-4-10-20(29)11-5-18/h2-14H,15H2,1H3,(H,30,31,35)
InChIKeyHSJCWPCNUPZFDX-UHFFFAOYSA-N
XLogP7.59
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.42
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 155522925) is 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)n2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is HSJCWPCNUPZFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br2N5O2S2/c1-36-21-12-6-16(7-13-21)22-14-37-26(30-22)31-23(35)15-38-27-32-24(17-2-8-19(28)9-3-17)25(33-34-27)18-4-10-20(29)11-5-18/h2-14H,15H2,1H3,(H,30,31,35).
What are the key properties of 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 669.42 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155522925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).