3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole

C12H21N3 — CID 142057856

IUPAC3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole
SMILESCCCCCc1nc([C@@H]2CC2(C)C)n[nH]1
InChIInChI=1S/C12H21N3/c1-4-5-6-7-10-13-11(15-14-10)9-8-12(9,2)3/h9H,4-8H2,1-3H3,(H,13,14,15)/t9-/m0/s1
InChIKeyMUUJDLSHTNSSSR-VIFPVBQESA-N
MW207.32 g/mol
LogP3.05
Rot. Bonds5

About 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole

3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole (PubChem CID 142057856) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole
PubChem CID142057856
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole
SMILESCCCCCc1nc([C@@H]2CC2(C)C)n[nH]1
InChIInChI=1S/C12H21N3/c1-4-5-6-7-10-13-11(15-14-10)9-8-12(9,2)3/h9H,4-8H2,1-3H3,(H,13,14,15)/t9-/m0/s1
InChIKeyMUUJDLSHTNSSSR-VIFPVBQESA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole (CID 142057856) is 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole is CCCCCc1nc([C@@H]2CC2(C)C)n[nH]1.
What is the InChIKey of 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole?
The InChIKey is MUUJDLSHTNSSSR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3/c1-4-5-6-7-10-13-11(15-14-10)9-8-12(9,2)3/h9H,4-8H2,1-3H3,(H,13,14,15)/t9-/m0/s1.
What are the key properties of 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole?
3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole has a molecular weight of 207.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole is sourced from PubChem (CID 142057856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).