3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine

C14H22N4S — CID 59656046

IUPAC3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine
SMILESCCSc1nnc(C23CC4CC(CC(C4)C2)C3)n1N
InChIInChI=1S/C14H22N4S/c1-2-19-13-17-16-12(18(13)15)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8,15H2,1H3
InChIKeyKPVKPXOHSSPTIH-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.57
Rot. Bonds3

About 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine

3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine (PubChem CID 59656046) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine
PubChem CID59656046
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine
SMILESCCSc1nnc(C23CC4CC(CC(C4)C2)C3)n1N
InChIInChI=1S/C14H22N4S/c1-2-19-13-17-16-12(18(13)15)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8,15H2,1H3
InChIKeyKPVKPXOHSSPTIH-UHFFFAOYSA-N
XLogP2.57
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine (CID 59656046) is 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine is CCSc1nnc(C23CC4CC(CC(C4)C2)C3)n1N.
What is the InChIKey of 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine?
The InChIKey is KPVKPXOHSSPTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-2-19-13-17-16-12(18(13)15)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8,15H2,1H3.
What are the key properties of 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine?
3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine has a molecular weight of 278.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 59656046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).