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

C13H10BrN3S — CID 62733022

IUPAC5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESBrc1cccc(Cc2nc(-c3cccs3)n[nH]2)c1
InChIInChI=1S/C13H10BrN3S/c14-10-4-1-3-9(7-10)8-12-15-13(17-16-12)11-5-2-6-18-11/h1-7H,8H2,(H,15,16,17)
InChIKeyKJXDUEZETVSUJP-UHFFFAOYSA-N
MW320.21 g/mol
LogP3.89
Rot. Bonds3

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

5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 62733022) has the molecular formula C13H10BrN3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID62733022
Molecular FormulaC13H10BrN3S
Molecular Weight320.21 g/mol
Exact Mass318.98
IUPAC Name5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESBrc1cccc(Cc2nc(-c3cccs3)n[nH]2)c1
InChIInChI=1S/C13H10BrN3S/c14-10-4-1-3-9(7-10)8-12-15-13(17-16-12)11-5-2-6-18-11/h1-7H,8H2,(H,15,16,17)
InChIKeyKJXDUEZETVSUJP-UHFFFAOYSA-N
XLogP3.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine
CID 82568645
5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55090566
5-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62732819
3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 18278341
5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
CID 82568732
N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62734149
5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55111709
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62733596
5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 131961462
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 118577126
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]propan-2-amine
CID 62732833

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole (CID 62733022) is 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole is Brc1cccc(Cc2nc(-c3cccs3)n[nH]2)c1.
What is the InChIKey of 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is KJXDUEZETVSUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c14-10-4-1-3-9(7-10)8-12-15-13(17-16-12)11-5-2-6-18-11/h1-7H,8H2,(H,15,16,17).
What are the key properties of 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 320.21 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 62733022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).