4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol

C9H9N5O3S — CID 3328868

IUPAC4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol
SMILESNn1cnnc1SCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O3S/c10-13-5-11-12-9(13)18-4-6-1-2-8(15)7(3-6)14(16)17/h1-3,5,15H,4,10H2
InChIKeyAMWWEIHJXSMILV-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.90
Rot. Bonds4

About 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol

4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol (PubChem CID 3328868) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol
PubChem CID3328868
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol
SMILESNn1cnnc1SCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O3S/c10-13-5-11-12-9(13)18-4-6-1-2-8(15)7(3-6)14(16)17/h1-3,5,15H,4,10H2
InChIKeyAMWWEIHJXSMILV-UHFFFAOYSA-N
XLogP0.90
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol?
The IUPAC name of 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol (CID 3328868) is 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol.
What is the SMILES notation for 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol?
The canonical SMILES for 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol is Nn1cnnc1SCc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol?
The InChIKey is AMWWEIHJXSMILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c10-13-5-11-12-9(13)18-4-6-1-2-8(15)7(3-6)14(16)17/h1-3,5,15H,4,10H2.
What are the key properties of 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol?
4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol has a molecular weight of 267.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol is sourced from PubChem (CID 3328868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).