3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid

C19H22ClN5O4 — CID 171324884

IUPAC3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid
SMILESNC(=O)C1(Cc2ccc(Cl)cc2)CN(C(=O)c2nnc3n2CCCC3)C1.O=CO
InChIInChI=1S/C18H20ClN5O2.CH2O2/c19-13-6-4-12(5-7-13)9-18(17(20)26)10-23(11-18)16(25)15-22-21-14-3-1-2-8-24(14)15;2-1-3/h4-7H,1-3,8-11H2,(H2,20,26);1H,(H,2,3)
InChIKeyXTIDACUDVKXAPF-UHFFFAOYSA-N
MW419.87 g/mol
LogP1.14
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid

3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid (PubChem CID 171324884) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid
PubChem CID171324884
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid
SMILESNC(=O)C1(Cc2ccc(Cl)cc2)CN(C(=O)c2nnc3n2CCCC3)C1.O=CO
InChIInChI=1S/C18H20ClN5O2.CH2O2/c19-13-6-4-12(5-7-13)9-18(17(20)26)10-23(11-18)16(25)15-22-21-14-3-1-2-8-24(14)15;2-1-3/h4-7H,1-3,8-11H2,(H2,20,26);1H,(H,2,3)
InChIKeyXTIDACUDVKXAPF-UHFFFAOYSA-N
XLogP1.14
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid (CID 171324884) is 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid is NC(=O)C1(Cc2ccc(Cl)cc2)CN(C(=O)c2nnc3n2CCCC3)C1.O=CO.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid?
The InChIKey is XTIDACUDVKXAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2.CH2O2/c19-13-6-4-12(5-7-13)9-18(17(20)26)10-23(11-18)16(25)15-22-21-14-3-1-2-8-24(14)15;2-1-3/h4-7H,1-3,8-11H2,(H2,20,26);1H,(H,2,3).
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid?
3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid has a molecular weight of 419.87 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)azetidine-3-carboxamide;formic acid is sourced from PubChem (CID 171324884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).