3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

C9H9N5O3S — CID 56772697

IUPAC3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCOc1cc([N+](=O)[O-])ccc1Sc1nncn1N
InChIInChI=1S/C9H9N5O3S/c1-17-7-4-6(14(15)16)2-3-8(7)18-9-12-11-5-13(9)10/h2-5H,10H2,1H3
InChIKeyUSVWXXHCKHOXSK-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.06
Rot. Bonds4

About 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (PubChem CID 56772697) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
PubChem CID56772697
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCOc1cc([N+](=O)[O-])ccc1Sc1nncn1N
InChIInChI=1S/C9H9N5O3S/c1-17-7-4-6(14(15)16)2-3-8(7)18-9-12-11-5-13(9)10/h2-5H,10H2,1H3
InChIKeyUSVWXXHCKHOXSK-UHFFFAOYSA-N
XLogP1.06
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772699
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 32547372
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (CID 56772697) is 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is COc1cc([N+](=O)[O-])ccc1Sc1nncn1N.
What is the InChIKey of 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is USVWXXHCKHOXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c1-17-7-4-6(14(15)16)2-3-8(7)18-9-12-11-5-13(9)10/h2-5H,10H2,1H3.
What are the key properties of 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 267.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).