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

C18H35N3 — CID 176985068

IUPAC1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole
SMILESCCCCC(C)(C)n1cc(C(C)(C)CC(C)(C)CC)nn1
InChIInChI=1S/C18H35N3/c1-9-11-12-18(7,8)21-13-15(19-20-21)17(5,6)14-16(3,4)10-2/h13H,9-12,14H2,1-8H3
InChIKeyATAMQMAFOADSSF-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.31
Rot. Bonds8

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

1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole (PubChem CID 176985068) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole.

Molecular Properties

Compound Name1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole
PubChem CID176985068
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole
SMILESCCCCC(C)(C)n1cc(C(C)(C)CC(C)(C)CC)nn1
InChIInChI=1S/C18H35N3/c1-9-11-12-18(7,8)21-13-15(19-20-21)17(5,6)14-16(3,4)10-2/h13H,9-12,14H2,1-8H3
InChIKeyATAMQMAFOADSSF-UHFFFAOYSA-N
XLogP5.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole
CID 164601181
1,4-bis(2,4,4-trimethylpentan-2-yl)triazole
CID 123345375
1-tert-butyl-4-(3-methylheptan-3-yl)triazole
CID 139427991
1-tert-butyl-4-(2-methylpentan-2-yl)triazole
CID 123716234
4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole
CID 130295953
2,3-dimethyl-3-[1-(2,4,4-trimethylpentan-2-yl)triazol-4-yl]butan-2-ol
CID 91284315
1-methyl-4-(2,4,4-trimethylpentan-2-yl)triazole
CID 134560662
1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole
CID 174013771
5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane
CID 171085101
2,4-dimethyl-4-(1-methyltriazol-4-yl)pentan-2-amine;ethane
CID 171085136
4-(5-methylundecan-5-yl)-1-propan-2-yltriazole
CID 126762814
1-methyl-4-(2-methylhexan-2-yl)imidazole
CID 129152164

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole?
The IUPAC name of 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole (CID 176985068) is 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole.
What is the SMILES notation for 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole?
The canonical SMILES for 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole is CCCCC(C)(C)n1cc(C(C)(C)CC(C)(C)CC)nn1.
What is the InChIKey of 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole?
The InChIKey is ATAMQMAFOADSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-9-11-12-18(7,8)21-13-15(19-20-21)17(5,6)14-16(3,4)10-2/h13H,9-12,14H2,1-8H3.
What are the key properties of 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole?
1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole has a molecular weight of 293.50 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole is sourced from PubChem (CID 176985068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).