ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

C22H29N5O2 — CID 25365828

IUPACethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(-c3ccc(C4CCCCC4)cc3)n2)CC1
InChIInChI=1S/C22H29N5O2/c1-2-29-22(28)27-14-12-26(13-15-27)21-24-20(16-23-25-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-11,16-17H,2-7,12-15H2,1H3
InChIKeyQSONNDLVHQJZLB-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 25365828) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID25365828
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Nameethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(-c3ccc(C4CCCCC4)cc3)n2)CC1
InChIInChI=1S/C22H29N5O2/c1-2-29-22(28)27-14-12-26(13-15-27)21-24-20(16-23-25-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-11,16-17H,2-7,12-15H2,1H3
InChIKeyQSONNDLVHQJZLB-UHFFFAOYSA-N
XLogP3.86
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 25365828) is ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(-c3ccc(C4CCCCC4)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is QSONNDLVHQJZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-29-22(28)27-14-12-26(13-15-27)21-24-20(16-23-25-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-11,16-17H,2-7,12-15H2,1H3.
What are the key properties of ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 395.51 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 25365828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).