3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine

C11H14BrN5S — CID 95910906

IUPAC3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(SCc2ccc(N)cc2Br)n1N
InChIInChI=1S/C11H14BrN5S/c1-2-10-15-16-11(17(10)14)18-6-7-3-4-8(13)5-9(7)12/h3-5H,2,6,13-14H2,1H3
InChIKeyLWQCANHGJLRNAB-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.19
Rot. Bonds4

About 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine

3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine (PubChem CID 95910906) has the molecular formula C11H14BrN5S and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
PubChem CID95910906
Molecular FormulaC11H14BrN5S
Molecular Weight328.24 g/mol
Exact Mass327.02
IUPAC Name3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(SCc2ccc(N)cc2Br)n1N
InChIInChI=1S/C11H14BrN5S/c1-2-10-15-16-11(17(10)14)18-6-7-3-4-8(13)5-9(7)12/h3-5H,2,6,13-14H2,1H3
InChIKeyLWQCANHGJLRNAB-UHFFFAOYSA-N
XLogP2.19
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-2-methoxyphenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
CID 56772700
3-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-ethyl-1,2,4-triazol-4-amine
CID 13361088
3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline
CID 60792147
3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine
CID 28915638
3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 61220458
3-bromo-4-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
CID 107779875
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 29179237
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
CID 60791696
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7730969
3-bromo-4-butylaniline
CID 126973176
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine (CID 95910906) is 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine is CCc1nnc(SCc2ccc(N)cc2Br)n1N.
What is the InChIKey of 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The InChIKey is LWQCANHGJLRNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5S/c1-2-10-15-16-11(17(10)14)18-6-7-3-4-8(13)5-9(7)12/h3-5H,2,6,13-14H2,1H3.
What are the key properties of 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine has a molecular weight of 328.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 95910906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).