1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one

C19H21N3O2 — CID 24948913

IUPAC1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C19H21N3O2/c23-16(18-20-19(22-21-18)17-13-8-14-24-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2,(H,20,21,22)
InChIKeyFBFRVQHDJXCILD-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.44
Rot. Bonds9

About 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one

1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one (PubChem CID 24948913) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one
PubChem CID24948913
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C19H21N3O2/c23-16(18-20-19(22-21-18)17-13-8-14-24-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2,(H,20,21,22)
InChIKeyFBFRVQHDJXCILD-UHFFFAOYSA-N
XLogP4.44
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine
CID 16015442
1-(3-(Furan-2-yl)-1,2,4-oxadiazol-5-yl)-7-phenylheptan-1-one
CID 24951002
1-benzyl-5-(2-furyl)-1H-tetrazole
CID 763759
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 3586645
1-(2-furoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 828537
1-(4-fluorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828589
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-methoxy-phenyl)-methanone
CID 1084416
[3-(Furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 1088428
1-(4-fluorobenzoyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1298375
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3586644
3-(2-furyl)-1-(3-phenylpropanoyl)-1H-1,2,4-triazol-5-amine
CID 757197
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-phenyl-methanone
CID 828588

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one (CID 24948913) is 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one is O=C(CCCCCCc1ccccc1)c1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one?
The InChIKey is FBFRVQHDJXCILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-16(18-20-19(22-21-18)17-13-8-14-24-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2,(H,20,21,22).
What are the key properties of 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one?
1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one has a molecular weight of 323.40 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 24948913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).