3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C16H25N3S — CID 115390124

IUPAC3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(CC23CC4CC(CC(C4)C2)C3)n[nH]c1=S
InChIInChI=1S/C16H25N3S/c1-10(2)19-14(17-18-15(19)20)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,3-9H2,1-2H3,(H,18,20)
InChIKeyMDIAXQBDQNSRHX-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.28
Rot. Bonds3

About 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390124) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390124
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(CC23CC4CC(CC(C4)C2)C3)n[nH]c1=S
InChIInChI=1S/C16H25N3S/c1-10(2)19-14(17-18-15(19)20)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,3-9H2,1-2H3,(H,18,20)
InChIKeyMDIAXQBDQNSRHX-UHFFFAOYSA-N
XLogP4.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
CID 115397576
3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 114196702
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390194
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
3-(1-adamantylmethyl)-5-(bromomethyl)-4-ethyl-1,2,4-triazole
CID 115399504
2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 4893259
3-[methyl-[(2-methylcyclopropyl)methyl]amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63866789
3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300148
4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 16761529
3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390047
4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390137
3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55000672

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390124) is 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(CC23CC4CC(CC(C4)C2)C3)n[nH]c1=S.
What is the InChIKey of 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MDIAXQBDQNSRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-10(2)19-14(17-18-15(19)20)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,3-9H2,1-2H3,(H,18,20).
What are the key properties of 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 291.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).