3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole

C9H9Br2N3S — CID 107963148

IUPAC3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(-c2cc(Br)sc2Br)n[nH]1
InChIInChI=1S/C9H9Br2N3S/c1-2-3-7-12-9(14-13-7)5-4-6(10)15-8(5)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyZODIDEBPEFQMPO-UHFFFAOYSA-N
MW351.07 g/mol
LogP4.01
Rot. Bonds3

About 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole

3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole (PubChem CID 107963148) has the molecular formula C9H9Br2N3S and a molecular weight of 351.07 g/mol. Its IUPAC name is 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole
PubChem CID107963148
Molecular FormulaC9H9Br2N3S
Molecular Weight351.07 g/mol
Exact Mass348.89
IUPAC Name3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(-c2cc(Br)sc2Br)n[nH]1
InChIInChI=1S/C9H9Br2N3S/c1-2-3-7-12-9(14-13-7)5-4-6(10)15-8(5)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyZODIDEBPEFQMPO-UHFFFAOYSA-N
XLogP4.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.07
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,5-dimethylthiophen-2-yl)-5-propyl-1H-1,2,4-triazole
CID 65238773
5-propyl-3-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole
CID 61336925
3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 63019647
2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 103083999
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 107811826
3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61399022
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814436
5-(5-propyl-1H-1,2,4-triazol-3-yl)thiophen-2-amine
CID 61337366
4-methoxy-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 115412368
5-propyl-3-thiophen-3-yl-1H-1,2,4-triazole
CID 61338670
3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole
CID 81104104

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole (CID 107963148) is 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole is CCCc1nc(-c2cc(Br)sc2Br)n[nH]1.
What is the InChIKey of 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole?
The InChIKey is ZODIDEBPEFQMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2N3S/c1-2-3-7-12-9(14-13-7)5-4-6(10)15-8(5)11/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole?
3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole has a molecular weight of 351.07 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromothiophen-3-yl)-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 107963148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).