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

C14H12BrN3S2 — CID 18278341

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
SMILESBrc1cccc(CSc2n[nH]c(Cc3cccs3)n2)c1
InChIInChI=1S/C14H12BrN3S2/c15-11-4-1-3-10(7-11)9-20-14-16-13(17-18-14)8-12-5-2-6-19-12/h1-7H,8-9H2,(H,16,17,18)
InChIKeyHECFGZUEIKEEBD-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.51
Rot. Bonds5

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

3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole (PubChem CID 18278341) has the molecular formula C14H12BrN3S2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
PubChem CID18278341
Molecular FormulaC14H12BrN3S2
Molecular Weight366.31 g/mol
Exact Mass364.97
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
SMILESBrc1cccc(CSc2n[nH]c(Cc3cccs3)n2)c1
InChIInChI=1S/C14H12BrN3S2/c15-11-4-1-3-10(7-11)9-20-14-16-13(17-18-14)8-12-5-2-6-19-12/h1-7H,8-9H2,(H,16,17,18)
InChIKeyHECFGZUEIKEEBD-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole (CID 18278341) is 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole is Brc1cccc(CSc2n[nH]c(Cc3cccs3)n2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The InChIKey is HECFGZUEIKEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S2/c15-11-4-1-3-10(7-11)9-20-14-16-13(17-18-14)8-12-5-2-6-19-12/h1-7H,8-9H2,(H,16,17,18).
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole has a molecular weight of 366.31 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 18278341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).