ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate

C18H25N5O2 — CID 142648033

IUPACethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H25N5O2/c1-2-25-18(24)17-14-19-20-23(17)13-12-21-8-10-22(11-9-21)15-16-6-4-3-5-7-16/h3-7,14H,2,8-13,15H2,1H3
InChIKeyCFEPKWCZTHTCQS-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.27
Rot. Bonds7

About ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate

ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate (PubChem CID 142648033) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate
PubChem CID142648033
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H25N5O2/c1-2-25-18(24)17-14-19-20-23(17)13-12-21-8-10-22(11-9-21)15-16-6-4-3-5-7-16/h3-7,14H,2,8-13,15H2,1H3
InChIKeyCFEPKWCZTHTCQS-UHFFFAOYSA-N
XLogP1.27
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-benzyltriazole-4-carboxylate
CID 12651410
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 17067460
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
2-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methylpyridazin-3-one
CID 126913839
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide
CID 167891005
ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate
CID 91674795
ethyl 6-benzyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2-carboxylate
CID 102228953
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate (CID 142648033) is ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate is CCOC(=O)c1cnnn1CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate?
The InChIKey is CFEPKWCZTHTCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-2-25-18(24)17-14-19-20-23(17)13-12-21-8-10-22(11-9-21)15-16-6-4-3-5-7-16/h3-7,14H,2,8-13,15H2,1H3.
What are the key properties of ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate?
ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 142648033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).