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

C18H13ClN4O3 — CID 2207969

IUPAC[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIInChI=1S/C18H13ClN4O3/c19-13-7-5-12(6-8-13)16-21-18(20-11-14-3-1-9-25-14)23(22-16)17(24)15-4-2-10-26-15/h1-10H,11H2,(H,20,21,22)
InChIKeyPXCUWMQCQFDJQO-UHFFFAOYSA-N
MW368.78 g/mol
LogP4.09
Rot. Bonds5

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

[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (PubChem CID 2207969) has the molecular formula C18H13ClN4O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
PubChem CID2207969
Molecular FormulaC18H13ClN4O3
Molecular Weight368.78 g/mol
Exact Mass368.07
IUPAC Name[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIInChI=1S/C18H13ClN4O3/c19-13-7-5-12(6-8-13)16-21-18(20-11-14-3-1-9-25-14)23(22-16)17(24)15-4-2-10-26-15/h1-10H,11H2,(H,20,21,22)
InChIKeyPXCUWMQCQFDJQO-UHFFFAOYSA-N
XLogP4.09
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (CID 2207969) is [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is PXCUWMQCQFDJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3/c19-13-7-5-12(6-8-13)16-21-18(20-11-14-3-1-9-25-14)23(22-16)17(24)15-4-2-10-26-15/h1-10H,11H2,(H,20,21,22).
What are the key properties of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 368.78 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2207969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).