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

C11H13Cl2N5S — CID 75446452

IUPAC5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ncc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2N5S/c1-6(2)18-10(14)16-17-11(18)19-5-9-8(13)3-7(12)4-15-9/h3-4,6H,5H2,1-2H3,(H2,14,16)
InChIKeyPRAPLYKOYWJMPV-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.44
Rot. Bonds4

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

5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 75446452) has the molecular formula C11H13Cl2N5S and a molecular weight of 318.23 g/mol. Its IUPAC name is 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID75446452
Molecular FormulaC11H13Cl2N5S
Molecular Weight318.23 g/mol
Exact Mass317.03
IUPAC Name5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ncc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2N5S/c1-6(2)18-10(14)16-17-11(18)19-5-9-8(13)3-7(12)4-15-9/h3-4,6H,5H2,1-2H3,(H2,14,16)
InChIKeyPRAPLYKOYWJMPV-UHFFFAOYSA-N
XLogP3.44
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 75446452) is 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCc1ncc(Cl)cc1Cl.
What is the InChIKey of 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is PRAPLYKOYWJMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5S/c1-6(2)18-10(14)16-17-11(18)19-5-9-8(13)3-7(12)4-15-9/h3-4,6H,5H2,1-2H3,(H2,14,16).
What are the key properties of 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 318.23 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 75446452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).