1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone

C15H13ClN4O2 — CID 978049

IUPAC1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIInChI=1S/C15H13ClN4O2/c1-10(21)20-15(17-9-13-3-2-8-22-13)18-14(19-20)11-4-6-12(16)7-5-11/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeySPHWWMPOMXUSOO-UHFFFAOYSA-N
MW316.75 g/mol
LogP3.46
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (PubChem CID 978049) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
PubChem CID978049
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIInChI=1S/C15H13ClN4O2/c1-10(21)20-15(17-9-13-3-2-8-22-13)18-14(19-20)11-4-6-12(16)7-5-11/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeySPHWWMPOMXUSOO-UHFFFAOYSA-N
XLogP3.46
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(ethylsulfonyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970919
N-(2-furylmethyl)-1-(2-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2211338
(2-Chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
CID 3586642
Triazine-4-carboxamide, 6
CID 44520931
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
1-(4-fluorobenzoyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1298375
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
N-Benzyl-3-(furan-2-YL)-1-(3-methylbenzoyl)-1H-1,2,4-triazol-5-amine
CID 4210923

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (CID 978049) is 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is SPHWWMPOMXUSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-10(21)20-15(17-9-13-3-2-8-22-13)18-14(19-20)11-4-6-12(16)7-5-11/h2-8H,9H2,1H3,(H,17,18,19).
What are the key properties of 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 316.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 978049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).