5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

C12H17N5OS — CID 63984122

IUPAC5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCOc1cccc(CSc2nnc(N)n2C(C)C)n1
InChIInChI=1S/C12H17N5OS/c1-8(2)17-11(13)15-16-12(17)19-7-9-5-4-6-10(14-9)18-3/h4-6,8H,7H2,1-3H3,(H2,13,15)
InChIKeyLUXTVTBHMCXFKT-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.14
Rot. Bonds5

About 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 63984122) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID63984122
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCOc1cccc(CSc2nnc(N)n2C(C)C)n1
InChIInChI=1S/C12H17N5OS/c1-8(2)17-11(13)15-16-12(17)19-7-9-5-4-6-10(14-9)18-3/h4-6,8H,7H2,1-3H3,(H2,13,15)
InChIKeyLUXTVTBHMCXFKT-UHFFFAOYSA-N
XLogP2.14
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 63984122) is 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is COc1cccc(CSc2nnc(N)n2C(C)C)n1.
What is the InChIKey of 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is LUXTVTBHMCXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8(2)17-11(13)15-16-12(17)19-7-9-5-4-6-10(14-9)18-3/h4-6,8H,7H2,1-3H3,(H2,13,15).
What are the key properties of 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 279.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 63984122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).