[5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine

C15H24N4S — CID 63315646

IUPAC[5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N4S/c1-19-13(8-16)17-18-14(19)20-9-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-9,16H2,1H3
InChIKeyGHAYKWBUPIFXFW-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.58
Rot. Bonds4

About [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315646) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63315646
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name[5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N4S/c1-19-13(8-16)17-18-14(19)20-9-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-9,16H2,1H3
InChIKeyGHAYKWBUPIFXFW-UHFFFAOYSA-N
XLogP2.58
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 63315646) is [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is GHAYKWBUPIFXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c1-19-13(8-16)17-18-14(19)20-9-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-9,16H2,1H3.
What are the key properties of [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 292.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).