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

C20H15ClN4O2 — CID 15991336

IUPAC[5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccccc1
InChIInChI=1S/C20H15ClN4O2/c21-16-10-8-15(9-11-16)18-23-20(22-13-14-5-2-1-3-6-14)25(24-18)19(26)17-7-4-12-27-17/h1-12H,13H2,(H,22,23,24)
InChIKeyXJDNNWVQHHYRHL-UHFFFAOYSA-N
MW378.82 g/mol
LogP4.49
Rot. Bonds5

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

[5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (PubChem CID 15991336) has the molecular formula C20H15ClN4O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
PubChem CID15991336
Molecular FormulaC20H15ClN4O2
Molecular Weight378.82 g/mol
Exact Mass378.09
IUPAC Name[5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccccc1
InChIInChI=1S/C20H15ClN4O2/c21-16-10-8-15(9-11-16)18-23-20(22-13-14-5-2-1-3-6-14)25(24-18)19(26)17-7-4-12-27-17/h1-12H,13H2,(H,22,23,24)
InChIKeyXJDNNWVQHHYRHL-UHFFFAOYSA-N
XLogP4.49
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (CID 15991336) is [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccccc1.
What is the InChIKey of [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is XJDNNWVQHHYRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2/c21-16-10-8-15(9-11-16)18-23-20(22-13-14-5-2-1-3-6-14)25(24-18)19(26)17-7-4-12-27-17/h1-12H,13H2,(H,22,23,24).
What are the key properties of [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
[5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 378.82 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 15991336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).