[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

C14H19BrN4OS — CID 65322969

IUPAC[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Br)c(CSc2nnc(CN)n2C(C)C)c1
InChIInChI=1S/C14H19BrN4OS/c1-9(2)19-13(7-16)17-18-14(19)21-8-10-6-11(20-3)4-5-12(10)15/h4-6,9H,7-8,16H2,1-3H3
InChIKeyCIIZPHAPZKJGGS-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.38
Rot. Bonds6

About [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 65322969) has the molecular formula C14H19BrN4OS and a molecular weight of 371.30 g/mol. Its IUPAC name is [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID65322969
Molecular FormulaC14H19BrN4OS
Molecular Weight371.30 g/mol
Exact Mass370.05
IUPAC Name[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Br)c(CSc2nnc(CN)n2C(C)C)c1
InChIInChI=1S/C14H19BrN4OS/c1-9(2)19-13(7-16)17-18-14(19)21-8-10-6-11(20-3)4-5-12(10)15/h4-6,9H,7-8,16H2,1-3H3
InChIKeyCIIZPHAPZKJGGS-UHFFFAOYSA-N
XLogP3.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 65322968
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65322920
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 103046801
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
[4-propan-2-yl-5-(thiophen-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55205627
[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 55204862
1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754262
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668278
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569

Frequently Asked Questions

What is the IUPAC name of [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 65322969) is [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is COc1ccc(Br)c(CSc2nnc(CN)n2C(C)C)c1.
What is the InChIKey of [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is CIIZPHAPZKJGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4OS/c1-9(2)19-13(7-16)17-18-14(19)21-8-10-6-11(20-3)4-5-12(10)15/h4-6,9H,7-8,16H2,1-3H3.
What are the key properties of [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 371.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 65322969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).