1,4-di(heptan-4-yl)triazole

C16H31N3 — CID 123340574

IUPAC1,4-di(heptan-4-yl)triazole
SMILESCCCC(CCC)c1cn(C(CCC)CCC)nn1
InChIInChI=1S/C16H31N3/c1-5-9-14(10-6-2)16-13-19(18-17-16)15(11-7-3)12-8-4/h13-15H,5-12H2,1-4H3
InChIKeyZJTHCTUNBJSVSG-UHFFFAOYSA-N
MW265.44 g/mol
LogP5.10
Rot. Bonds10

About 1,4-di(heptan-4-yl)triazole

1,4-di(heptan-4-yl)triazole (PubChem CID 123340574) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 1,4-di(heptan-4-yl)triazole.

Molecular Properties

Compound Name1,4-di(heptan-4-yl)triazole
PubChem CID123340574
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name1,4-di(heptan-4-yl)triazole
SMILESCCCC(CCC)c1cn(C(CCC)CCC)nn1
InChIInChI=1S/C16H31N3/c1-5-9-14(10-6-2)16-13-19(18-17-16)15(11-7-3)12-8-4/h13-15H,5-12H2,1-4H3
InChIKeyZJTHCTUNBJSVSG-UHFFFAOYSA-N
XLogP5.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(Cyclohexylmethyl)triazol-1-yl]propyl]-4-methylpiperazine
CID 51354870
1-[3-[4-(Cyclohexylmethyl)triazol-1-yl]propyl]piperidine
CID 51354871
8-(4-Cyclopropyltriazol-1-yl)octylimino-ethenyl-oxidoazanium
CID 151124694
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
Ethenyl-oxido-[8-(4-propan-2-yltriazol-1-yl)octylimino]azanium
CID 151830008
8-(4-Butyltriazol-1-yl)octylimino-ethenyl-oxidoazanium
CID 152122653
4-(4-Cyclopentyltriazol-1-yl)-1-(2-methylprop-2-enyl)piperidine
CID 31075005
1-(1-Cyclopropylpropan-2-yl)-4-[4-(2-methylpropyl)triazol-1-yl]piperidine
CID 46985923
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2-ethylbutyl)piperidine
CID 46989658
4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(2-methylbutyl)piperidine
CID 46990234
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2-methylpentyl)piperidine
CID 46992535

Frequently Asked Questions

What is the IUPAC name of 1,4-di(heptan-4-yl)triazole?
The IUPAC name of 1,4-di(heptan-4-yl)triazole (CID 123340574) is 1,4-di(heptan-4-yl)triazole.
What is the SMILES notation for 1,4-di(heptan-4-yl)triazole?
The canonical SMILES for 1,4-di(heptan-4-yl)triazole is CCCC(CCC)c1cn(C(CCC)CCC)nn1.
What is the InChIKey of 1,4-di(heptan-4-yl)triazole?
The InChIKey is ZJTHCTUNBJSVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-5-9-14(10-6-2)16-13-19(18-17-16)15(11-7-3)12-8-4/h13-15H,5-12H2,1-4H3.
What are the key properties of 1,4-di(heptan-4-yl)triazole?
1,4-di(heptan-4-yl)triazole has a molecular weight of 265.44 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(heptan-4-yl)triazole is sourced from PubChem (CID 123340574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).