5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole

C13H24N4 — CID 79451118

IUPAC5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC1(CC(C)C)CNC1
InChIInChI=1S/C13H24N4/c1-4-5-17-12(15-10-16-17)7-13(6-11(2)3)8-14-9-13/h10-11,14H,4-9H2,1-3H3
InChIKeyMQQKZNGNCULYNS-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.87
Rot. Bonds6

About 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole

5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole (PubChem CID 79451118) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole
PubChem CID79451118
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC1(CC(C)C)CNC1
InChIInChI=1S/C13H24N4/c1-4-5-17-12(15-10-16-17)7-13(6-11(2)3)8-14-9-13/h10-11,14H,4-9H2,1-3H3
InChIKeyMQQKZNGNCULYNS-UHFFFAOYSA-N
XLogP1.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 62694266
3-((4-Methyl-4H-1,2,4-triazol-3-yl)methyl)piperidine
CID 62693866
1-[(1S)-2,2-diethylcyclopropyl]-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 164629936
Ethane;6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205186
6-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205187
6-[[3-[1-(Trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane
CID 170075833
6-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
CID 170784706
6-[[3-[1-(Trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 170784987
6-[[5-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 175996733
4-Fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane
CID 103983774
4-Fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 103983781
4-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane
CID 103983911

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole (CID 79451118) is 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CC1(CC(C)C)CNC1.
What is the InChIKey of 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole?
The InChIKey is MQQKZNGNCULYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-4-5-17-12(15-10-16-17)7-13(6-11(2)3)8-14-9-13/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole?
5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole has a molecular weight of 236.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 79451118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).