methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate

C18H19N7O3 — CID 163312403

IUPACmethyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCCN(C(=O)c3nc(-n4cnnc4)n[nH]3)C2)cc1
InChIInChI=1S/C18H19N7O3/c1-28-17(27)13-6-4-12(5-7-13)14-3-2-8-24(9-14)16(26)15-21-18(23-22-15)25-10-19-20-11-25/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,21,22,23)
InChIKeyRFBIGIWKIIELPY-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.19
Rot. Bonds4

About methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate

methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate (PubChem CID 163312403) has the molecular formula C18H19N7O3 and a molecular weight of 381.40 g/mol. Its IUPAC name is methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate
PubChem CID163312403
Molecular FormulaC18H19N7O3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Namemethyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCCN(C(=O)c3nc(-n4cnnc4)n[nH]3)C2)cc1
InChIInChI=1S/C18H19N7O3/c1-28-17(27)13-6-4-12(5-7-13)14-3-2-8-24(9-14)16(26)15-21-18(23-22-15)25-10-19-20-11-25/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,21,22,23)
InChIKeyRFBIGIWKIIELPY-UHFFFAOYSA-N
XLogP1.19
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate?
The IUPAC name of methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate (CID 163312403) is methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate is COC(=O)c1ccc(C2CCCN(C(=O)c3nc(-n4cnnc4)n[nH]3)C2)cc1.
What is the InChIKey of methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate?
The InChIKey is RFBIGIWKIIELPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3/c1-28-17(27)13-6-4-12(5-7-13)14-3-2-8-24(9-14)16(26)15-21-18(23-22-15)25-10-19-20-11-25/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,21,22,23).
What are the key properties of methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate?
methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate has a molecular weight of 381.40 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carbonyl]piperidin-3-yl]benzoate is sourced from PubChem (CID 163312403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).