1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine

C13H20N4S2 — CID 63537269

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(Sc1nnc(C)n1C)c1ccc(C)s1
InChIInChI=1S/C13H20N4S2/c1-5-10(14)12(11-7-6-8(2)18-11)19-13-16-15-9(3)17(13)4/h6-7,10,12H,5,14H2,1-4H3
InChIKeyJMFAPNXBTSPZBI-UHFFFAOYSA-N
MW296.47 g/mol
LogP3.06
Rot. Bonds5

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine (PubChem CID 63537269) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
PubChem CID63537269
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
SMILESCCC(N)C(Sc1nnc(C)n1C)c1ccc(C)s1
InChIInChI=1S/C13H20N4S2/c1-5-10(14)12(11-7-6-8(2)18-11)19-13-16-15-9(3)17(13)4/h6-7,10,12H,5,14H2,1-4H3
InChIKeyJMFAPNXBTSPZBI-UHFFFAOYSA-N
XLogP3.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine (CID 63537269) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine is CCC(N)C(Sc1nnc(C)n1C)c1ccc(C)s1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine?
The InChIKey is JMFAPNXBTSPZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-5-10(14)12(11-7-6-8(2)18-11)19-13-16-15-9(3)17(13)4/h6-7,10,12H,5,14H2,1-4H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine has a molecular weight of 296.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine is sourced from PubChem (CID 63537269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).