2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole

C16H17BrN4O2S — CID 142359687

IUPAC2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole
SMILESCOc1cccc(OC)c1-n1c(Br)nnc1-c1nc(C(C)C)cs1
InChIInChI=1S/C16H17BrN4O2S/c1-9(2)10-8-24-15(18-10)14-19-20-16(17)21(14)13-11(22-3)6-5-7-12(13)23-4/h5-9H,1-4H3
InChIKeyLGCLBTLHNRCFNX-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.29
Rot. Bonds5

About 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole

2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole (PubChem CID 142359687) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole
PubChem CID142359687
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole
SMILESCOc1cccc(OC)c1-n1c(Br)nnc1-c1nc(C(C)C)cs1
InChIInChI=1S/C16H17BrN4O2S/c1-9(2)10-8-24-15(18-10)14-19-20-16(17)21(14)13-11(22-3)6-5-7-12(13)23-4/h5-9H,1-4H3
InChIKeyLGCLBTLHNRCFNX-UHFFFAOYSA-N
XLogP4.29
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 134542282
CID 134542282
CID 134541622
CID 134541622
CID 134541923
CID 134541923
CID 73353662
CID 73353662
CID 134558769
CID 134558769
CID 142359506
CID 142359506
CID 142359535
CID 142359535
CID 142359547
CID 142359547
CID 142359566
CID 142359566
CID 142359753
CID 142359753
CID 142359772
CID 142359772
CID 142359773
CID 142359773

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole (CID 142359687) is 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole is COc1cccc(OC)c1-n1c(Br)nnc1-c1nc(C(C)C)cs1.
What is the InChIKey of 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole?
The InChIKey is LGCLBTLHNRCFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-9(2)10-8-24-15(18-10)14-19-20-16(17)21(14)13-11(22-3)6-5-7-12(13)23-4/h5-9H,1-4H3.
What are the key properties of 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole?
2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole has a molecular weight of 409.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 142359687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).