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

C10H11BrN4S — CID 47158248

IUPAC5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C10H11BrN4S/c1-15-9(12)13-14-10(15)16-6-7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H2,12,13)
InChIKeySMKYEJPYSMVPJU-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.45
Rot. Bonds3

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

5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 47158248) has the molecular formula C10H11BrN4S and a molecular weight of 299.20 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID47158248
Molecular FormulaC10H11BrN4S
Molecular Weight299.20 g/mol
Exact Mass297.99
IUPAC Name5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C10H11BrN4S/c1-15-9(12)13-14-10(15)16-6-7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H2,12,13)
InChIKeySMKYEJPYSMVPJU-UHFFFAOYSA-N
XLogP2.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47059809
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17268818
5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65479243
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 21164323
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19638263
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
2-[(3-bromophenyl)methylsulfanyl]-1-methyl-5-nitroimidazole
CID 121224515
3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 47158248) is 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is SMKYEJPYSMVPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4S/c1-15-9(12)13-14-10(15)16-6-7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H2,12,13).
What are the key properties of 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 299.20 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 47158248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).