[5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

C17H28N4 — CID 115944210

IUPAC[5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N4/c1-11(2)10-21-15(9-18)19-20-16(21)17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14H,3-10,18H2,1-2H3
InChIKeyTXHOISRABNHXAF-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.86
Rot. Bonds4

About [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

[5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944210) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115944210
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name[5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N4/c1-11(2)10-21-15(9-18)19-20-16(21)17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14H,3-10,18H2,1-2H3
InChIKeyTXHOISRABNHXAF-UHFFFAOYSA-N
XLogP2.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-cyclopropyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594183
[5-methoxy-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 83876417
[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112594055
3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole
CID 115393869
[5-(4-tert-butylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944223
[5-[(2-methylpropan-2-yl)oxymethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112606036
3-(1-adamantyl)-4-hexyl-5-methyl-1,2,4-triazole
CID 59656106
[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594135
[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594081
3-(1-adamantyl)-5-ethylsulfanyl-1,2,4-triazol-4-amine
CID 59656046
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302199
[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594107

Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (CID 115944210) is [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is CC(C)Cn1c(CN)nnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is TXHOISRABNHXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-11(2)10-21-15(9-18)19-20-16(21)17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14H,3-10,18H2,1-2H3.
What are the key properties of [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
[5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 288.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).