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

C13H19N5OS — CID 84600812

IUPAC5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCCOc1cccc(CSc2nnc(N)n2C(C)C)n1
InChIInChI=1S/C13H19N5OS/c1-4-19-11-7-5-6-10(15-11)8-20-13-17-16-12(14)18(13)9(2)3/h5-7,9H,4,8H2,1-3H3,(H2,14,16)
InChIKeyHKCVYEXAEHTMPI-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.53
Rot. Bonds6

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

5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 84600812) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID84600812
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCCOc1cccc(CSc2nnc(N)n2C(C)C)n1
InChIInChI=1S/C13H19N5OS/c1-4-19-11-7-5-6-10(15-11)8-20-13-17-16-12(14)18(13)9(2)3/h5-7,9H,4,8H2,1-3H3,(H2,14,16)
InChIKeyHKCVYEXAEHTMPI-UHFFFAOYSA-N
XLogP2.53
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 84600812) is 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CCOc1cccc(CSc2nnc(N)n2C(C)C)n1.
What is the InChIKey of 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is HKCVYEXAEHTMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-4-19-11-7-5-6-10(15-11)8-20-13-17-16-12(14)18(13)9(2)3/h5-7,9H,4,8H2,1-3H3,(H2,14,16).
What are the key properties of 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 293.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 84600812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).