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

C12H20N6S — CID 66153258

IUPAC4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCC(C)n1cncc1CSc1nnc(N)n1C(C)C
InChIInChI=1S/C12H20N6S/c1-8(2)17-7-14-5-10(17)6-19-12-16-15-11(13)18(12)9(3)4/h5,7-9H,6H2,1-4H3,(H2,13,15)
InChIKeySAXXBGQHCCNFNC-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.51
Rot. Bonds5

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

4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 66153258) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID66153258
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCC(C)n1cncc1CSc1nnc(N)n1C(C)C
InChIInChI=1S/C12H20N6S/c1-8(2)17-7-14-5-10(17)6-19-12-16-15-11(13)18(12)9(3)4/h5,7-9H,6H2,1-4H3,(H2,13,15)
InChIKeySAXXBGQHCCNFNC-UHFFFAOYSA-N
XLogP2.51
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine (CID 66153258) is 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine is CC(C)n1cncc1CSc1nnc(N)n1C(C)C.
What is the InChIKey of 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is SAXXBGQHCCNFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-8(2)17-7-14-5-10(17)6-19-12-16-15-11(13)18(12)9(3)4/h5,7-9H,6H2,1-4H3,(H2,13,15).
What are the key properties of 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine?
4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 280.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 66153258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).