5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole

C9H14N4 — CID 79880318

IUPAC5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1C=C1CNC1
InChIInChI=1S/C9H14N4/c1-7(2)13-9(11-6-12-13)3-8-4-10-5-8/h3,6-7,10H,4-5H2,1-2H3
InChIKeyVRJCLPWTWVLGLH-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.85
Rot. Bonds2

About 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole

5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole (PubChem CID 79880318) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole
PubChem CID79880318
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1C=C1CNC1
InChIInChI=1S/C9H14N4/c1-7(2)13-9(11-6-12-13)3-8-4-10-5-8/h3,6-7,10H,4-5H2,1-2H3
InChIKeyVRJCLPWTWVLGLH-UHFFFAOYSA-N
XLogP0.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-2-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)prop-2-en-1-amine
CID 103392253
4-[(2-ethyl-1,2,4-triazol-3-yl)methylidene]piperidine
CID 79880615
[2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptyl]methanamine
CID 81010403
1-cyclobutyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 103170087
2-methyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 106780031
4-[1-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 112563844
4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 106780015
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone
CID 116568448
4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
CID 83261342
2-(2-propan-2-yl-1,2,4-triazol-3-yl)cyclobutan-1-amine
CID 130530665
5-[(3-cyclopentylazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 112571297
1-piperidin-3-yl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 112744380

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole (CID 79880318) is 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1C=C1CNC1.
What is the InChIKey of 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole?
The InChIKey is VRJCLPWTWVLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-7(2)13-9(11-6-12-13)3-8-4-10-5-8/h3,6-7,10H,4-5H2,1-2H3.
What are the key properties of 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole?
5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole has a molecular weight of 178.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylidenemethyl)-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 79880318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).