3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole

C20H23N3O2S — CID 112785901

IUPAC3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESCc1cccc(C)c1OCCSc1nnc(C2CC2)n1Cc1ccco1
InChIInChI=1S/C20H23N3O2S/c1-14-5-3-6-15(2)18(14)25-11-12-26-20-22-21-19(16-8-9-16)23(20)13-17-7-4-10-24-17/h3-7,10,16H,8-9,11-13H2,1-2H3
InChIKeyKRNCVQHJQTZQPF-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.58
Rot. Bonds8

About 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole

3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 112785901) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID112785901
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESCc1cccc(C)c1OCCSc1nnc(C2CC2)n1Cc1ccco1
InChIInChI=1S/C20H23N3O2S/c1-14-5-3-6-15(2)18(14)25-11-12-26-20-22-21-19(16-8-9-16)23(20)13-17-7-4-10-24-17/h3-7,10,16H,8-9,11-13H2,1-2H3
InChIKeyKRNCVQHJQTZQPF-UHFFFAOYSA-N
XLogP4.58
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole with MolForge

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

Launch Full Analysis

Related Compounds

3-cyclopropyl-4-(furan-2-ylmethyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazole
CID 75413388
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 86932300
3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
(2S)-2-[2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine
CID 125142194
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51223089
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 31248777
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 112785869
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide
CID 55882670
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 55570595

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 112785901) is 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is Cc1cccc(C)c1OCCSc1nnc(C2CC2)n1Cc1ccco1.
What is the InChIKey of 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is KRNCVQHJQTZQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-5-3-6-15(2)18(14)25-11-12-26-20-22-21-19(16-8-9-16)23(20)13-17-7-4-10-24-17/h3-7,10,16H,8-9,11-13H2,1-2H3.
What are the key properties of 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 369.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 112785901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).