1,3,5-tricyclohexyl-2,4-dihydrotriazine

C21H37N3 — CID 19832429

IUPAC1,3,5-tricyclohexyl-2,4-dihydrotriazine
SMILESC1=C(C2CCCCC2)CN(C2CCCCC2)NN1C1CCCCC1
InChIInChI=1S/C21H37N3/c1-4-10-18(11-5-1)19-16-23(20-12-6-2-7-13-20)22-24(17-19)21-14-8-3-9-15-21/h16,18,20-22H,1-15,17H2
InChIKeyONCMKOXYLUENIL-UHFFFAOYSA-N
MW331.55 g/mol
LogP5.15
Rot. Bonds3

About 1,3,5-tricyclohexyl-2,4-dihydrotriazine

1,3,5-tricyclohexyl-2,4-dihydrotriazine (PubChem CID 19832429) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 1,3,5-tricyclohexyl-2,4-dihydrotriazine.

Molecular Properties

Compound Name1,3,5-tricyclohexyl-2,4-dihydrotriazine
PubChem CID19832429
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name1,3,5-tricyclohexyl-2,4-dihydrotriazine
SMILESC1=C(C2CCCCC2)CN(C2CCCCC2)NN1C1CCCCC1
InChIInChI=1S/C21H37N3/c1-4-10-18(11-5-1)19-16-23(20-12-6-2-7-13-20)22-24(17-19)21-14-8-3-9-15-21/h16,18,20-22H,1-15,17H2
InChIKeyONCMKOXYLUENIL-UHFFFAOYSA-N
XLogP5.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tricyclohexyl-2,4-dihydrotriazine?
The IUPAC name of 1,3,5-tricyclohexyl-2,4-dihydrotriazine (CID 19832429) is 1,3,5-tricyclohexyl-2,4-dihydrotriazine.
What is the SMILES notation for 1,3,5-tricyclohexyl-2,4-dihydrotriazine?
The canonical SMILES for 1,3,5-tricyclohexyl-2,4-dihydrotriazine is C1=C(C2CCCCC2)CN(C2CCCCC2)NN1C1CCCCC1.
What is the InChIKey of 1,3,5-tricyclohexyl-2,4-dihydrotriazine?
The InChIKey is ONCMKOXYLUENIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3/c1-4-10-18(11-5-1)19-16-23(20-12-6-2-7-13-20)22-24(17-19)21-14-8-3-9-15-21/h16,18,20-22H,1-15,17H2.
What are the key properties of 1,3,5-tricyclohexyl-2,4-dihydrotriazine?
1,3,5-tricyclohexyl-2,4-dihydrotriazine has a molecular weight of 331.55 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tricyclohexyl-2,4-dihydrotriazine is sourced from PubChem (CID 19832429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).