(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone

C24H23ClN4O2 — CID 23612807

IUPAC(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H23ClN4O2/c1-24(2,3)18-11-9-17(10-12-18)22(30)29-23(26-15-16-6-4-7-19(25)14-16)27-21(28-29)20-8-5-13-31-20/h4-14H,15H2,1-3H3,(H,26,27,28)
InChIKeyMFQQBIIRWGYQHR-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.79
Rot. Bonds5

About (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone

(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone (PubChem CID 23612807) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
PubChem CID23612807
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H23ClN4O2/c1-24(2,3)18-11-9-17(10-12-18)22(30)29-23(26-15-16-6-4-7-19(25)14-16)27-21(28-29)20-8-5-13-31-20/h4-14H,15H2,1-3H3,(H,26,27,28)
InChIKeyMFQQBIIRWGYQHR-UHFFFAOYSA-N
XLogP5.79
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone (CID 23612807) is (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone is CC(C)(C)c1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccc(Cl)c2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?
The InChIKey is MFQQBIIRWGYQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-24(2,3)18-11-9-17(10-12-18)22(30)29-23(26-15-16-6-4-7-19(25)14-16)27-21(28-29)20-8-5-13-31-20/h4-14H,15H2,1-3H3,(H,26,27,28).
What are the key properties of (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?
(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 434.93 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 23612807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).