3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole

C12H17N3 — CID 166083928

IUPAC3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole
SMILESc1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C12H17N3/c1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h8-10H,1-7H2
InChIKeyZQRDDQBGMVDRPQ-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.66
Rot. Bonds2

About 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole

3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole (PubChem CID 166083928) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole
PubChem CID166083928
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole
SMILESc1nc(C2CC2)nn1C1CC2(CCC2)C1
InChIInChI=1S/C12H17N3/c1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h8-10H,1-7H2
InChIKeyZQRDDQBGMVDRPQ-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Cyclobutylmethyl)-5-(2,2-dimethylpropyl)-1,2,4-triazole
CID 58157881
3-Tert-butyl-1-(4-methylcyclohexyl)-1,2,4-triazole
CID 59476472
5-(3-Ethylcyclobutyl)-1-propan-2-yl-1,2,4-triazole
CID 67736475
5-(3-Ethylcyclobutyl)-1-methyl-1,2,4-triazole
CID 67746867
3-Ethyl-1-(4-methylcyclohexyl)-1,2,4-triazole
CID 89950048
4-Cyclopropyl-3-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazole
CID 90130761
1-Cyclopropyl-3-(2,2-dimethylpropyl)-1,2,4-triazole
CID 123438888
1-Propan-2-yl-5-(2-propylpentyl)-1,2,4-triazole
CID 123696376
3-(2-Methylcyclopropyl)-1-propan-2-yl-1,2,4-triazole
CID 123853374
1-Cyclobutyl-3-pentan-3-yl-1,2,4-triazole
CID 131990671
3-(5-Methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole
CID 138574772
1-Methyl-3-(1-propan-2-ylcyclobutyl)-1,2,4-triazole
CID 140943311

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole (CID 166083928) is 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole is c1nc(C2CC2)nn1C1CC2(CCC2)C1.
What is the InChIKey of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole?
The InChIKey is ZQRDDQBGMVDRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-4-12(5-1)6-10(7-12)15-8-13-11(14-15)9-2-3-9/h8-10H,1-7H2.
What are the key properties of 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole?
3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole has a molecular weight of 203.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole is sourced from PubChem (CID 166083928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).