1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine

C16H26N4 — CID 79536580

IUPAC1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N4/c1-10(2)14-15(17)18-19-20(14)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,3-9,17H2,1-2H3
InChIKeyLPLKJBBKCFTLLY-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.20
Rot. Bonds3

About 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine

1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine (PubChem CID 79536580) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine
PubChem CID79536580
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N4/c1-10(2)14-15(17)18-19-20(14)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,3-9,17H2,1-2H3
InChIKeyLPLKJBBKCFTLLY-UHFFFAOYSA-N
XLogP3.20
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine (CID 79536580) is 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine is CC(C)c1c(N)nnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine?
The InChIKey is LPLKJBBKCFTLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-10(2)14-15(17)18-19-20(14)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,3-9,17H2,1-2H3.
What are the key properties of 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine?
1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine has a molecular weight of 274.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 79536580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).