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

C8H5BrN4S — CID 47044678

IUPAC1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2csc(Br)c2)n1
InChIInChI=1S/C8H5BrN4S/c9-7-1-6(4-14-7)3-13-5-11-8(2-10)12-13/h1,4-5H,3H2
InChIKeySBWXHLDGCGDBJG-UHFFFAOYSA-N
MW269.13 g/mol
LogP2.02
Rot. Bonds2

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

1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47044678) has the molecular formula C8H5BrN4S and a molecular weight of 269.13 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47044678
Molecular FormulaC8H5BrN4S
Molecular Weight269.13 g/mol
Exact Mass267.94
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2csc(Br)c2)n1
InChIInChI=1S/C8H5BrN4S/c9-7-1-6(4-14-7)3-13-5-11-8(2-10)12-13/h1,4-5H,3H2
InChIKeySBWXHLDGCGDBJG-UHFFFAOYSA-N
XLogP2.02
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 47044678) is 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2csc(Br)c2)n1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is SBWXHLDGCGDBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4S/c9-7-1-6(4-14-7)3-13-5-11-8(2-10)12-13/h1,4-5H,3H2.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 269.13 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47044678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).