methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate

C21H24N4O3 — CID 4651958

IUPACmethyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1
InChIInChI=1S/C21H24N4O3/c1-28-18(26)16-3-2-4-17(6-16)24-19(27)20-7-14-5-15(8-20)10-21(9-14,11-20)25-13-22-12-23-25/h2-4,6,12-15H,5,7-11H2,1H3,(H,24,27)
InChIKeyGKOLRBUJMBAZEK-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate

methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate (PubChem CID 4651958) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
PubChem CID4651958
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1
InChIInChI=1S/C21H24N4O3/c1-28-18(26)16-3-2-4-17(6-16)24-19(27)20-7-14-5-15(8-20)10-21(9-14,11-20)25-13-22-12-23-25/h2-4,6,12-15H,5,7-11H2,1H3,(H,24,27)
InChIKeyGKOLRBUJMBAZEK-UHFFFAOYSA-N
XLogP3.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate (CID 4651958) is methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1.
What is the InChIKey of methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The InChIKey is GKOLRBUJMBAZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-28-18(26)16-3-2-4-17(6-16)24-19(27)20-7-14-5-15(8-20)10-21(9-14,11-20)25-13-22-12-23-25/h2-4,6,12-15H,5,7-11H2,1H3,(H,24,27).
What are the key properties of methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate has a molecular weight of 380.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 4651958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).