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

C12H17N5OS — CID 63984318

IUPAC[4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc(OC)n1
InChIInChI=1S/C12H17N5OS/c1-3-17-10(7-13)15-16-12(17)19-8-9-5-4-6-11(14-9)18-2/h4-6H,3,7-8,13H2,1-2H3
InChIKeyXMODYWPGSXZEME-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.45
Rot. Bonds6

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

[4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63984318) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63984318
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name[4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc(OC)n1
InChIInChI=1S/C12H17N5OS/c1-3-17-10(7-13)15-16-12(17)19-8-9-5-4-6-11(14-9)18-2/h4-6H,3,7-8,13H2,1-2H3
InChIKeyXMODYWPGSXZEME-UHFFFAOYSA-N
XLogP1.45
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63984318) is [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cccc(OC)n1.
What is the InChIKey of [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XMODYWPGSXZEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-3-17-10(7-13)15-16-12(17)19-8-9-5-4-6-11(14-9)18-2/h4-6H,3,7-8,13H2,1-2H3.
What are the key properties of [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 279.37 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63984318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).