4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole

C14H21N3 — CID 98129210

IUPAC4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole
SMILESC[C@@]12CC3CC(n4cnnc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C14H21N3/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)17-9-15-16-10-17/h9-11H,3-8H2,1-2H3/t11?,12-,13-,14?/m0/s1
InChIKeyKMONTHDUDIDOBV-QPPOZKHWSA-N
MW231.34 g/mol
LogP2.98
Rot. Bonds1

About 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole

4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole (PubChem CID 98129210) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole
PubChem CID98129210
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole
SMILESC[C@@]12CC3CC(n4cnnc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C14H21N3/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)17-9-15-16-10-17/h9-11H,3-8H2,1-2H3/t11?,12-,13-,14?/m0/s1
InChIKeyKMONTHDUDIDOBV-QPPOZKHWSA-N
XLogP2.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole?
The IUPAC name of 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole (CID 98129210) is 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole?
The canonical SMILES for 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole is C[C@@]12CC3CC(n4cnnc4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole?
The InChIKey is KMONTHDUDIDOBV-QPPOZKHWSA-N. The full InChI is InChI=1S/C14H21N3/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)17-9-15-16-10-17/h9-11H,3-8H2,1-2H3/t11?,12-,13-,14?/m0/s1.
What are the key properties of 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole?
4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole has a molecular weight of 231.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-3,5-dimethyl-1-adamantyl]-1,2,4-triazole is sourced from PubChem (CID 98129210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).