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

C9H11BrN4S2 — CID 63313024

IUPAC[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1cc(Br)cs1
InChIInChI=1S/C9H11BrN4S2/c1-14-8(3-11)12-13-9(14)16-5-7-2-6(10)4-15-7/h2,4H,3,5,11H2,1H3
InChIKeyPZVMQJQLQWONGY-UHFFFAOYSA-N
MW319.25 g/mol
LogP2.39
Rot. Bonds4

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

[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313024) has the molecular formula C9H11BrN4S2 and a molecular weight of 319.25 g/mol. Its IUPAC name is [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313024
Molecular FormulaC9H11BrN4S2
Molecular Weight319.25 g/mol
Exact Mass317.96
IUPAC Name[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1cc(Br)cs1
InChIInChI=1S/C9H11BrN4S2/c1-14-8(3-11)12-13-9(14)16-5-7-2-6(10)4-15-7/h2,4H,3,5,11H2,1H3
InChIKeyPZVMQJQLQWONGY-UHFFFAOYSA-N
XLogP2.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 52.39
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-yl]methanamine
CID 63315095
[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63315717
[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154906563
[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313151
[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313414
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 65322968
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
[4-methyl-5-(pyrazin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313368
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103038218
[5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904480
[5-[(1,5-dimethylpyrazol-4-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904918
acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 154904613

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 63313024) is [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCc1cc(Br)cs1.
What is the InChIKey of [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is PZVMQJQLQWONGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4S2/c1-14-8(3-11)12-13-9(14)16-5-7-2-6(10)4-15-7/h2,4H,3,5,11H2,1H3.
What are the key properties of [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 319.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).