3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine

C15H15N5O4S — CID 46484012

IUPAC3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1occc1-c1nnc(SCCOc2cccc([N+](=O)[O-])c2)n1N
InChIInChI=1S/C15H15N5O4S/c1-10-13(5-6-23-10)14-17-18-15(19(14)16)25-8-7-24-12-4-2-3-11(9-12)20(21)22/h2-6,9H,7-8,16H2,1H3
InChIKeyRNYXAUHDPMTBHX-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.64
Rot. Bonds7

About 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine

3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 46484012) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID46484012
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1occc1-c1nnc(SCCOc2cccc([N+](=O)[O-])c2)n1N
InChIInChI=1S/C15H15N5O4S/c1-10-13(5-6-23-10)14-17-18-15(19(14)16)25-8-7-24-12-4-2-3-11(9-12)20(21)22/h2-6,9H,7-8,16H2,1H3
InChIKeyRNYXAUHDPMTBHX-UHFFFAOYSA-N
XLogP2.64
TPSA122.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 24596592
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 52634881
4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
CID 60597214
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
CID 133374468
3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133443770
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 71895382
1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360844
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 24648253
2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 43028508

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine (CID 46484012) is 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine is Cc1occc1-c1nnc(SCCOc2cccc([N+](=O)[O-])c2)n1N.
What is the InChIKey of 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is RNYXAUHDPMTBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-10-13(5-6-23-10)14-17-18-15(19(14)16)25-8-7-24-12-4-2-3-11(9-12)20(21)22/h2-6,9H,7-8,16H2,1H3.
What are the key properties of 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 361.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 46484012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).