2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

C18H14BrN5S2 — CID 16542348

IUPAC2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCn1c(SCc2csc(-c3cccc(Br)c3)n2)nnc1-c1cccnc1
InChIInChI=1S/C18H14BrN5S2/c1-24-16(13-5-3-7-20-9-13)22-23-18(24)26-11-15-10-25-17(21-15)12-4-2-6-14(19)8-12/h2-10H,11H2,1H3
InChIKeyAIAHJWBVHNJYNR-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.06
Rot. Bonds5

About 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 16542348) has the molecular formula C18H14BrN5S2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID16542348
Molecular FormulaC18H14BrN5S2
Molecular Weight444.38 g/mol
Exact Mass442.99
IUPAC Name2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCn1c(SCc2csc(-c3cccc(Br)c3)n2)nnc1-c1cccnc1
InChIInChI=1S/C18H14BrN5S2/c1-24-16(13-5-3-7-20-9-13)22-23-18(24)26-11-15-10-25-17(21-15)12-4-2-6-14(19)8-12/h2-10H,11H2,1H3
InChIKeyAIAHJWBVHNJYNR-UHFFFAOYSA-N
XLogP5.06
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 8723529
2-(3-bromophenyl)-4-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 18129212
4-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19720816
1-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8893836
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 3313762
N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112785080
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
2-methyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 2519051
2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 98419038
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
N-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3730071

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 16542348) is 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is Cn1c(SCc2csc(-c3cccc(Br)c3)n2)nnc1-c1cccnc1.
What is the InChIKey of 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is AIAHJWBVHNJYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5S2/c1-24-16(13-5-3-7-20-9-13)22-23-18(24)26-11-15-10-25-17(21-15)12-4-2-6-14(19)8-12/h2-10H,11H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 444.38 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 16542348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).