1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole

C27H38N6 — CID 90183938

IUPAC1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole
SMILESC1=C(n2nnc3ccccc32)CCCC1C1=NC(C2CCCCC2)NC(C2CCCCC2)N1
InChIInChI=1S/C27H38N6/c1-3-10-19(11-4-1)25-28-26(20-12-5-2-6-13-20)30-27(29-25)21-14-9-15-22(18-21)33-24-17-8-7-16-23(24)31-32-33/h7-8,16-21,25-26,28H,1-6,9-15H2,(H,29,30)
InChIKeyUJVIVRKLFZJIIN-UHFFFAOYSA-N
MW446.64 g/mol
LogP5.48
Rot. Bonds4

About 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole

1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole (PubChem CID 90183938) has the molecular formula C27H38N6 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole.

Molecular Properties

Compound Name1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole
PubChem CID90183938
Molecular FormulaC27H38N6
Molecular Weight446.64 g/mol
Exact Mass446.32
IUPAC Name1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole
SMILESC1=C(n2nnc3ccccc32)CCCC1C1=NC(C2CCCCC2)NC(C2CCCCC2)N1
InChIInChI=1S/C27H38N6/c1-3-10-19(11-4-1)25-28-26(20-12-5-2-6-13-20)30-27(29-25)21-14-9-15-22(18-21)33-24-17-8-7-16-23(24)31-32-33/h7-8,16-21,25-26,28H,1-6,9-15H2,(H,29,30)
InChIKeyUJVIVRKLFZJIIN-UHFFFAOYSA-N
XLogP5.48
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole?
The IUPAC name of 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole (CID 90183938) is 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole.
What is the SMILES notation for 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole?
The canonical SMILES for 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole is C1=C(n2nnc3ccccc32)CCCC1C1=NC(C2CCCCC2)NC(C2CCCCC2)N1.
What is the InChIKey of 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole?
The InChIKey is UJVIVRKLFZJIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6/c1-3-10-19(11-4-1)25-28-26(20-12-5-2-6-13-20)30-27(29-25)21-14-9-15-22(18-21)33-24-17-8-7-16-23(24)31-32-33/h7-8,16-21,25-26,28H,1-6,9-15H2,(H,29,30).
What are the key properties of 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole?
1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole has a molecular weight of 446.64 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dicyclohexyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexen-1-yl]benzotriazole is sourced from PubChem (CID 90183938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).