2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine

C13H18N4S — CID 104604730

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
SMILESCCC(Sc1ncnn1C)C(N)c1ccccc1
InChIInChI=1S/C13H18N4S/c1-3-11(18-13-15-9-16-17(13)2)12(14)10-7-5-4-6-8-10/h4-9,11-12H,3,14H2,1-2H3
InChIKeyJIFDZKQTTQFKAD-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.39
Rot. Bonds5

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine (PubChem CID 104604730) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
PubChem CID104604730
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
SMILESCCC(Sc1ncnn1C)C(N)c1ccccc1
InChIInChI=1S/C13H18N4S/c1-3-11(18-13-15-9-16-17(13)2)12(14)10-7-5-4-6-8-10/h4-9,11-12H,3,14H2,1-2H3
InChIKeyJIFDZKQTTQFKAD-UHFFFAOYSA-N
XLogP2.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine (CID 104604730) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine is CCC(Sc1ncnn1C)C(N)c1ccccc1.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine?
The InChIKey is JIFDZKQTTQFKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-11(18-13-15-9-16-17(13)2)12(14)10-7-5-4-6-8-10/h4-9,11-12H,3,14H2,1-2H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine has a molecular weight of 262.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 104604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).