2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine

C15H20N4S — CID 79957735

IUPAC2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine
SMILESCc1nc(-c2ccccc2NC2CCCSC2C)n[nH]1
InChIInChI=1S/C15H20N4S/c1-10-13(8-5-9-20-10)17-14-7-4-3-6-12(14)15-16-11(2)18-19-15/h3-4,6-7,10,13,17H,5,8-9H2,1-2H3,(H,16,18,19)
InChIKeyFLLKJCFWGCUXJD-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.48
Rot. Bonds3

About 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine

2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine (PubChem CID 79957735) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine
PubChem CID79957735
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine
SMILESCc1nc(-c2ccccc2NC2CCCSC2C)n[nH]1
InChIInChI=1S/C15H20N4S/c1-10-13(8-5-9-20-10)17-14-7-4-3-6-12(14)15-16-11(2)18-19-15/h3-4,6-7,10,13,17H,5,8-9H2,1-2H3,(H,16,18,19)
InChIKeyFLLKJCFWGCUXJD-UHFFFAOYSA-N
XLogP3.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine (CID 79957735) is 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine is Cc1nc(-c2ccccc2NC2CCCSC2C)n[nH]1.
What is the InChIKey of 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine?
The InChIKey is FLLKJCFWGCUXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-10-13(8-5-9-20-10)17-14-7-4-3-6-12(14)15-16-11(2)18-19-15/h3-4,6-7,10,13,17H,5,8-9H2,1-2H3,(H,16,18,19).
What are the key properties of 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine?
2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine has a molecular weight of 288.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79957735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).