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

C21H19N5O2 — CID 2243191

IUPAC[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C21H19N5O2/c27-19(18-12-7-13-28-18)26-21(23-15-17-10-5-2-6-11-17)24-20(25-26)22-14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H2,22,23,24,25)
InChIKeyTWMLFXLDJANXEU-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.78
Rot. Bonds7

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

[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (PubChem CID 2243191) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
PubChem CID2243191
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C21H19N5O2/c27-19(18-12-7-13-28-18)26-21(23-15-17-10-5-2-6-11-17)24-20(25-26)22-14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H2,22,23,24,25)
InChIKeyTWMLFXLDJANXEU-UHFFFAOYSA-N
XLogP3.78
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-benzamido-1-phenyl-1H-1,2,4-triazol-5-yl)furan-2-carboxamide
CID 660706
N-(2-furylmethyl)-1-(2-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2211338
N-(5-methyl-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)furan-2-carboxamide
CID 665804
1-(2-furoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 828537
N-[5-(4-chlorophenyl)-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 665795
1-(4-fluorobenzoyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1298375
N-[5-(4-Chlorophenyl)-7-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]furan-2-carboxamide
CID 2945756
N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 3727561
N-Benzyl-3-(furan-2-YL)-1-(3-methylbenzoyl)-1H-1,2,4-triazol-5-amine
CID 4210923
1-[3-(Furan-2-YL)-5-{[(4-methoxyphenyl)methyl]amino}-1H-1,2,4-triazol-1-YL]-3-methylbutan-1-one
CID 4666881
3-(4-chlorophenyl)-1-(2-furoyl)-N-(2-furylmethyl)-1H-1,2,4-triazol-5-amine
CID 2207969
1-[5-(2-Furanylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 2208140

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (CID 2243191) is [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is TWMLFXLDJANXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-19(18-12-7-13-28-18)26-21(23-15-17-10-5-2-6-11-17)24-20(25-26)22-14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H2,22,23,24,25).
What are the key properties of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 373.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2243191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).