3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole

C16H18N4O3S — CID 60515376

IUPAC3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1OCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H18N4O3S/c21-20(22)13-3-1-2-4-14(13)23-9-10-24-16-18-17-15(11-5-6-11)19(16)12-7-8-12/h1-4,11-12H,5-10H2
InChIKeyPDECIPCGTXGXMH-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.57
Rot. Bonds8

About 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole

3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 60515376) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID60515376
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1OCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H18N4O3S/c21-20(22)13-3-1-2-4-14(13)23-9-10-24-16-18-17-15(11-5-6-11)19(16)12-7-8-12/h1-4,11-12H,5-10H2
InChIKeyPDECIPCGTXGXMH-UHFFFAOYSA-N
XLogP3.57
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-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

4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 60517627
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 47057117
1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole
CID 55849296
1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 55847422
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine
CID 18127115
4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373732
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
1-[2-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112784359
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 60515820
3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 130364519

Frequently Asked Questions

What is the IUPAC name of 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole (CID 60515376) is 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole is O=[N+]([O-])c1ccccc1OCCSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is PDECIPCGTXGXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-20(22)13-3-1-2-4-14(13)23-9-10-24-16-18-17-15(11-5-6-11)19(16)12-7-8-12/h1-4,11-12H,5-10H2.
What are the key properties of 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole?
3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 346.41 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 60515376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).