4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole

C19H37N3 — CID 123207962

IUPAC4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole
SMILESCCC(C)(C)CC(C)(C)c1cn(C(C)(C)CC(C)(C)C)nn1
InChIInChI=1S/C19H37N3/c1-11-17(5,6)14-18(7,8)15-12-22(21-20-15)19(9,10)13-16(2,3)4/h12H,11,13-14H2,1-10H3
InChIKeyVHTSLQYIWGESAQ-UHFFFAOYSA-N
MW307.53 g/mol
LogP5.55
Rot. Bonds6

About 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole

4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole (PubChem CID 123207962) has the molecular formula C19H37N3 and a molecular weight of 307.53 g/mol. Its IUPAC name is 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole.

Molecular Properties

Compound Name4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole
PubChem CID123207962
Molecular FormulaC19H37N3
Molecular Weight307.53 g/mol
Exact Mass307.30
IUPAC Name4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole
SMILESCCC(C)(C)CC(C)(C)c1cn(C(C)(C)CC(C)(C)C)nn1
InChIInChI=1S/C19H37N3/c1-11-17(5,6)14-18(7,8)15-12-22(21-20-15)19(9,10)13-16(2,3)4/h12H,11,13-14H2,1-10H3
InChIKeyVHTSLQYIWGESAQ-UHFFFAOYSA-N
XLogP5.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-Tert-butyltriazol-1-yl)octylimino-ethenyl-oxidoazanium
CID 149926069
4-pentyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145985152
Ethenyl-[8-[4-(2-methylpropyl)triazol-1-yl]octylimino]-oxidoazanium
CID 149945424
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2-ethylbutyl)piperidine
CID 46989658
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2-methylpentyl)piperidine
CID 46992535
1-(3-Methylbut-2-enyl)-4-pentyltriazole
CID 145979958
4-pentyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145981409
Ethenyl-[8-[4-(3-methylbutyl)triazol-1-yl]octylimino]-oxidoazanium
CID 155519767
4-Dodecyl-1-ethyltriazole
CID 177693236
4-Dodecyl-1-propyltriazole
CID 177693238
1,4-Di(n-butyl)-1,2,3-triazole
CID 18994978
3,5-Dipentyl triazole
CID 23269501

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole?
The IUPAC name of 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole (CID 123207962) is 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole.
What is the SMILES notation for 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole?
The canonical SMILES for 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole is CCC(C)(C)CC(C)(C)c1cn(C(C)(C)CC(C)(C)C)nn1.
What is the InChIKey of 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole?
The InChIKey is VHTSLQYIWGESAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3/c1-11-17(5,6)14-18(7,8)15-12-22(21-20-15)19(9,10)13-16(2,3)4/h12H,11,13-14H2,1-10H3.
What are the key properties of 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole?
4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole has a molecular weight of 307.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,4-trimethylhexan-2-yl)-1-(2,4,4-trimethylpentan-2-yl)triazole is sourced from PubChem (CID 123207962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).