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

C16H31N3 — CID 138574772

IUPAC3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole
SMILESCCCCCC(C)(CCCC)c1ncn(C(C)C)n1
InChIInChI=1S/C16H31N3/c1-6-8-10-12-16(5,11-9-7-2)15-17-13-19(18-15)14(3)4/h13-14H,6-12H2,1-5H3
InChIKeyOJQCVLWTNAJCSR-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.89
Rot. Bonds9

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

3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole (PubChem CID 138574772) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole
PubChem CID138574772
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole
SMILESCCCCCC(C)(CCCC)c1ncn(C(C)C)n1
InChIInChI=1S/C16H31N3/c1-6-8-10-12-16(5,11-9-7-2)15-17-13-19(18-15)14(3)4/h13-14H,6-12H2,1-5H3
InChIKeyOJQCVLWTNAJCSR-UHFFFAOYSA-N
XLogP4.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-methylundecan-5-yl)-1-propan-2-yltriazole
CID 126762814
N,N-dimethyl-2-[3-(7-methyltridecan-7-yl)-1,2,4-triazol-1-yl]ethanamine
CID 154968143
4-(3-methylnonan-3-yl)-1-propan-2-ylpyrazole
CID 167088129
5-ethyl-4-methyl-2-(5-methyldodecan-5-yl)pyrimidine
CID 139524806
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)heptan-2-ol
CID 114637132
5-(4-methylheptan-4-yl)-2-(4-methyloctan-4-yl)pyrimidine
CID 123451996
2-(5-methylundecan-5-yl)-1,3-oxazole
CID 146378601
azane;2,3-dibromo-3-methylnonadecane
CID 172763746
2-fluoro-3-(5-methylundecan-5-yl)pyridine
CID 139342335
2-bromo-3-(3-methyloctan-3-yl)pyrazine
CID 146376762
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole (CID 138574772) is 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole is CCCCCC(C)(CCCC)c1ncn(C(C)C)n1.
What is the InChIKey of 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole?
The InChIKey is OJQCVLWTNAJCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-6-8-10-12-16(5,11-9-7-2)15-17-13-19(18-15)14(3)4/h13-14H,6-12H2,1-5H3.
What are the key properties of 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole?
3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole has a molecular weight of 265.44 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 138574772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).