1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole

C23H45N3 — CID 155620964

IUPAC1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
SMILESCC(C)(C)CCCCCCCCn1cc(CCCCCC(C)(C)C)nn1
InChIInChI=1S/C23H45N3/c1-22(2,3)17-13-9-7-8-10-15-19-26-20-21(24-25-26)16-12-11-14-18-23(4,5)6/h20H,7-19H2,1-6H3
InChIKeyMYFBZUQOGFXMKF-UHFFFAOYSA-N
MW363.63 g/mol
LogP7.20
Rot. Bonds13

About 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole

1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole (PubChem CID 155620964) has the molecular formula C23H45N3 and a molecular weight of 363.63 g/mol. Its IUPAC name is 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole.

Molecular Properties

Compound Name1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
PubChem CID155620964
Molecular FormulaC23H45N3
Molecular Weight363.63 g/mol
Exact Mass363.36
IUPAC Name1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
SMILESCC(C)(C)CCCCCCCCn1cc(CCCCCC(C)(C)C)nn1
InChIInChI=1S/C23H45N3/c1-22(2,3)17-13-9-7-8-10-15-19-26-20-21(24-25-26)16-12-11-14-18-23(4,5)6/h20H,7-19H2,1-6H3
InChIKeyMYFBZUQOGFXMKF-UHFFFAOYSA-N
XLogP7.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 57.20
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

1-(6,6-dimethylheptyl)-4-propyltriazole
CID 157335389
1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 166462563
1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole
CID 170094680
1-hex-5-enyl-4-undecyltriazole
CID 170718913
2-(4-heptyltriazol-1-yl)ethanethiol
CID 130281012

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole?
The IUPAC name of 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole (CID 155620964) is 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole.
What is the SMILES notation for 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole?
The canonical SMILES for 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole is CC(C)(C)CCCCCCCCn1cc(CCCCCC(C)(C)C)nn1.
What is the InChIKey of 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole?
The InChIKey is MYFBZUQOGFXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3/c1-22(2,3)17-13-9-7-8-10-15-19-26-20-21(24-25-26)16-12-11-14-18-23(4,5)6/h20H,7-19H2,1-6H3.
What are the key properties of 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole?
1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole has a molecular weight of 363.63 g/mol, XLogP of 7.20, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole is sourced from PubChem (CID 155620964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).