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

C15H14BrN3S2 — CID 17268818

IUPAC3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C15H14BrN3S2/c1-19-14(9-13-6-3-7-20-13)17-18-15(19)21-10-11-4-2-5-12(16)8-11/h2-8H,9-10H2,1H3
InChIKeyOERKVRWKRNVBDR-UHFFFAOYSA-N
MW380.34 g/mol
LogP4.52
Rot. Bonds5

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

3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 17268818) has the molecular formula C15H14BrN3S2 and a molecular weight of 380.34 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID17268818
Molecular FormulaC15H14BrN3S2
Molecular Weight380.34 g/mol
Exact Mass378.98
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C15H14BrN3S2/c1-19-14(9-13-6-3-7-20-13)17-18-15(19)21-10-11-4-2-5-12(16)8-11/h2-8H,9-10H2,1H3
InChIKeyOERKVRWKRNVBDR-UHFFFAOYSA-N
XLogP4.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 151395888
1-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742456
6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7360205
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381658
N-(3-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742426
7-methyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16511396
ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7742503
3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 18278341

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 17268818) is 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is Cn1c(Cc2cccs2)nnc1SCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is OERKVRWKRNVBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S2/c1-19-14(9-13-6-3-7-20-13)17-18-15(19)21-10-11-4-2-5-12(16)8-11/h2-8H,9-10H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 380.34 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 17268818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).