3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

C14H12BrN3S2 — CID 662673

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Br)cc2)nnc1-c1cccs1
InChIInChI=1S/C14H12BrN3S2/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyYVDQCZIRVJITFV-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.60
Rot. Bonds4

About 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 662673) has the molecular formula C14H12BrN3S2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID662673
Molecular FormulaC14H12BrN3S2
Molecular Weight366.31 g/mol
Exact Mass364.97
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Br)cc2)nnc1-c1cccs1
InChIInChI=1S/C14H12BrN3S2/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyYVDQCZIRVJITFV-UHFFFAOYSA-N
XLogP4.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
3-(5-bromo-2-thienyl)-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 2819882
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834
3-(cinnamylthio)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 1588904
3-(benzylsulfanyl)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 663344
4-methyl-3-[(4-methylbenzyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 937104
4-ethyl-3-[(3-phenyl-2-propen-1-yl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 2142932
4-methyl-3-[(3-phenyl-2-propen-1-yl)thio]-5-(2-thienylmethyl)-4H-1,2,4-triazole
CID 2218971
4-Benzyl-3-benzylsulfanyl-5-thiophen-3-yl-1,2,4-triazole
CID 44446021
3-((4-Bromobenzyl)thio)-4-ethyl-5-(2-thienyl)-4H-1,2,4-triazole
CID 1981109
3-Benzylsulfanyl-4-(2-phenylethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 44446016

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 662673) is 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is Cn1c(SCc2ccc(Br)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is YVDQCZIRVJITFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S2/c1-18-13(12-3-2-8-19-12)16-17-14(18)20-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 366.31 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 662673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).