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

C16H19ClN6O2 — CID 112957135

IUPACethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H19ClN6O2/c1-2-25-16(24)23-9-7-22(8-10-23)15-20-14(11-18-21-15)19-13-5-3-12(17)4-6-13/h3-6,11H,2,7-10H2,1H3,(H,19,20,21)
InChIKeyMXTSQUVAUPYDDH-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.55
Rot. Bonds4

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

ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 112957135) has the molecular formula C16H19ClN6O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID112957135
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Nameethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H19ClN6O2/c1-2-25-16(24)23-9-7-22(8-10-23)15-20-14(11-18-21-15)19-13-5-3-12(17)4-6-13/h3-6,11H,2,7-10H2,1H3,(H,19,20,21)
InChIKeyMXTSQUVAUPYDDH-UHFFFAOYSA-N
XLogP2.55
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957184
4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946753
ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957153
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112961512
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
N-[4-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112946430
ethyl 4-[4-(4-chloroanilino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
CID 30316107
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 112957135) is ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(Nc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is MXTSQUVAUPYDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c1-2-25-16(24)23-9-7-22(8-10-23)15-20-14(11-18-21-15)19-13-5-3-12(17)4-6-13/h3-6,11H,2,7-10H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 362.82 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).