[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C18H14N4O2S — CID 2204898

IUPAC[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIInChI=1S/C18H14N4O2S/c23-17(15-9-5-11-25-15)22-18(19-12-14-8-4-10-24-14)20-16(21-22)13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20,21)
InChIKeyONKBIBLRYGXZGT-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.90
Rot. Bonds5

About [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2204898) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2204898
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIInChI=1S/C18H14N4O2S/c23-17(15-9-5-11-25-15)22-18(19-12-14-8-4-10-24-14)20-16(21-22)13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20,21)
InChIKeyONKBIBLRYGXZGT-UHFFFAOYSA-N
XLogP3.90
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(ethylsulfonyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970919
2-{[4-(2-furylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 829924
1-(4-fluorobenzoyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1298375
N-(4-methoxybenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2208087
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3586644
3-(2,5-Dimethyl-benzylsulfanyl)-4-furan-2-ylmethyl-5-thiophen-2-yl-4H-[1,2,4]triazole
CID 4615252
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
2-Furan-2-yl-5-(4-thiophen-3-ylmethyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11164956
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-furan-2-ylmethyl-amine
CID 646725
2-[4-Furan-2-ylmethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-thiophen-2-yl-ethanone
CID 647799
2-(5-Furan-2-yl-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 648202

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 2204898) is [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1.
What is the InChIKey of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is ONKBIBLRYGXZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-17(15-9-5-11-25-15)22-18(19-12-14-8-4-10-24-14)20-16(21-22)13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20,21).
What are the key properties of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 350.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2204898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).