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

C16H15BrN4S2 — CID 8723529

IUPAC2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCc1nnc(SCc2csc(-c3cccc(Br)c3)n2)n1C1CC1
InChIInChI=1S/C16H15BrN4S2/c1-10-19-20-16(21(10)14-5-6-14)23-9-13-8-22-15(18-13)11-3-2-4-12(17)7-11/h2-4,7-8,14H,5-6,9H2,1H3
InChIKeyYOXFGLYRIBFZMC-UHFFFAOYSA-N
MW407.36 g/mol
LogP5.10
Rot. Bonds5

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

2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 8723529) has the molecular formula C16H15BrN4S2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID8723529
Molecular FormulaC16H15BrN4S2
Molecular Weight407.36 g/mol
Exact Mass405.99
IUPAC Name2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCc1nnc(SCc2csc(-c3cccc(Br)c3)n2)n1C1CC1
InChIInChI=1S/C16H15BrN4S2/c1-10-19-20-16(21(10)14-5-6-14)23-9-13-8-22-15(18-13)11-3-2-4-12(17)7-11/h2-4,7-8,14H,5-6,9H2,1H3
InChIKeyYOXFGLYRIBFZMC-UHFFFAOYSA-N
XLogP5.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 8723527
2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 16542348
2-(3-bromophenyl)-4-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 18129212
3-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2433072
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8631361
4-cyclopropyl-5-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 38669093
4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 25400885
4-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46694323
4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2451950
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 8841500
2-(3-bromophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511692

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 8723529) is 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is Cc1nnc(SCc2csc(-c3cccc(Br)c3)n2)n1C1CC1.
What is the InChIKey of 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is YOXFGLYRIBFZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4S2/c1-10-19-20-16(21(10)14-5-6-14)23-9-13-8-22-15(18-13)11-3-2-4-12(17)7-11/h2-4,7-8,14H,5-6,9H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 407.36 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 8723529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).