5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C8H9BrN4S2 — CID 47059809

IUPAC5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1csc(Br)c1
InChIInChI=1S/C8H9BrN4S2/c1-13-7(10)11-12-8(13)15-4-5-2-6(9)14-3-5/h2-3H,4H2,1H3,(H2,10,11)
InChIKeyYNNYWUZBLFBNSG-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.51
Rot. Bonds3

About 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 47059809) has the molecular formula C8H9BrN4S2 and a molecular weight of 305.23 g/mol. Its IUPAC name is 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID47059809
Molecular FormulaC8H9BrN4S2
Molecular Weight305.23 g/mol
Exact Mass303.95
IUPAC Name5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1csc(Br)c1
InChIInChI=1S/C8H9BrN4S2/c1-13-7(10)11-12-8(13)15-4-5-2-6(9)14-3-5/h2-3H,4H2,1H3,(H2,10,11)
InChIKeyYNNYWUZBLFBNSG-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951
5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65479243
4-methyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,2,4-triazol-3-amine
CID 61468339
5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65322920
[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 63314862
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
2-bromo-4-(methylsulfanylmethyl)thiophene
CID 130987828
3-[(5-bromothiophen-3-yl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71894607
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
CID 130826336

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 47059809) is 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCc1csc(Br)c1.
What is the InChIKey of 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is YNNYWUZBLFBNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4S2/c1-13-7(10)11-12-8(13)15-4-5-2-6(9)14-3-5/h2-3H,4H2,1H3,(H2,10,11).
What are the key properties of 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 305.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 47059809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).