4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole

C13H25N3 — CID 115394976

IUPAC4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole
SMILESCCCn1cnnc1CC(C)CC(C)(C)C
InChIInChI=1S/C13H25N3/c1-6-7-16-10-14-15-12(16)8-11(2)9-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyXEGSHJGIDAIUEZ-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.30
Rot. Bonds5

About 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole

4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole (PubChem CID 115394976) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole
PubChem CID115394976
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole
SMILESCCCn1cnnc1CC(C)CC(C)(C)C
InChIInChI=1S/C13H25N3/c1-6-7-16-10-14-15-12(16)8-11(2)9-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyXEGSHJGIDAIUEZ-UHFFFAOYSA-N
XLogP3.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(propan-2-yloxymethyl)-4-propyl-1,2,4-triazole
CID 112605961
2-methoxy-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 103160297
2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 62694477
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 62694664
1-(4-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 62692789
N-propan-2-yl-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 62694659
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115399568
3-(methylsulfonylmethyl)-4-propyl-1,2,4-triazole
CID 115395149
3-(2-fluoropropan-2-yl)-4-propyl-1,2,4-triazole
CID 130561805
3-(2-cyclohexylethyl)-4-propyl-1,2,4-triazole
CID 115395107
4-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]aniline
CID 55108086
N-methyl-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 62692198

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole?
The IUPAC name of 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole (CID 115394976) is 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole.
What is the SMILES notation for 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole?
The canonical SMILES for 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole is CCCn1cnnc1CC(C)CC(C)(C)C.
What is the InChIKey of 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole?
The InChIKey is XEGSHJGIDAIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-6-7-16-10-14-15-12(16)8-11(2)9-13(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole?
4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole has a molecular weight of 223.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole is sourced from PubChem (CID 115394976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).