3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C17H20N4O3S — CID 60529304

IUPAC3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCCCOc2ccc([N+](=O)[O-])cc2)nnc1C1CC1
InChIInChI=1S/C17H20N4O3S/c1-2-10-20-16(13-4-5-13)18-19-17(20)25-12-3-11-24-15-8-6-14(7-9-15)21(22)23/h2,6-9,13H,1,3-5,10-12H2
InChIKeyCHNNRYWJYOFUCN-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.81
Rot. Bonds10

About 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 60529304) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID60529304
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCCCOc2ccc([N+](=O)[O-])cc2)nnc1C1CC1
InChIInChI=1S/C17H20N4O3S/c1-2-10-20-16(13-4-5-13)18-19-17(20)25-12-3-11-24-15-8-6-14(7-9-15)21(22)23/h2,6-9,13H,1,3-5,10-12H2
InChIKeyCHNNRYWJYOFUCN-UHFFFAOYSA-N
XLogP3.81
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 36792871
3-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 43018141
1-[2-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112784359
1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 134021319
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
CID 60529493
ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 4737246
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46669128
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 55468207

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 60529304) is 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCCCOc2ccc([N+](=O)[O-])cc2)nnc1C1CC1.
What is the InChIKey of 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is CHNNRYWJYOFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-10-20-16(13-4-5-13)18-19-17(20)25-12-3-11-24-15-8-6-14(7-9-15)21(22)23/h2,6-9,13H,1,3-5,10-12H2.
What are the key properties of 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 360.44 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 60529304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).