4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole

C8H10BrN3S — CID 170562370

IUPAC4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole
SMILESCC1=NNCN1Cc1ccc(Br)s1
InChIInChI=1S/C8H10BrN3S/c1-6-11-10-5-12(6)4-7-2-3-8(9)13-7/h2-3,10H,4-5H2,1H3
InChIKeyZMBLUXWXAIRXIY-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.21
Rot. Bonds2

About 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole

4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole (PubChem CID 170562370) has the molecular formula C8H10BrN3S and a molecular weight of 260.16 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole
PubChem CID170562370
Molecular FormulaC8H10BrN3S
Molecular Weight260.16 g/mol
Exact Mass258.98
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole
SMILESCC1=NNCN1Cc1ccc(Br)s1
InChIInChI=1S/C8H10BrN3S/c1-6-11-10-5-12(6)4-7-2-3-8(9)13-7/h2-3,10H,4-5H2,1H3
InChIKeyZMBLUXWXAIRXIY-UHFFFAOYSA-N
XLogP2.21
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole (CID 170562370) is 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole is CC1=NNCN1Cc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole?
The InChIKey is ZMBLUXWXAIRXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3S/c1-6-11-10-5-12(6)4-7-2-3-8(9)13-7/h2-3,10H,4-5H2,1H3.
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole?
4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole has a molecular weight of 260.16 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 170562370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).