2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine

C10H10N8O2S — CID 98005258

IUPAC2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N8O2S/c11-9(12)16-14-4-6-1-2-8(7(3-6)18(19)20)21-10-13-5-15-17-10/h1-5H,(H4,11,12,16)(H,13,15,17)/b14-4+
InChIKeyQHNFMZXYRKDWHQ-LNKIKWGQSA-N
MW306.31 g/mol
LogP0.47
Rot. Bonds5

About 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine

2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine (PubChem CID 98005258) has the molecular formula C10H10N8O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine
PubChem CID98005258
Molecular FormulaC10H10N8O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N8O2S/c11-9(12)16-14-4-6-1-2-8(7(3-6)18(19)20)21-10-13-5-15-17-10/h1-5H,(H4,11,12,16)(H,13,15,17)/b14-4+
InChIKeyQHNFMZXYRKDWHQ-LNKIKWGQSA-N
XLogP0.47
TPSA161.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine (CID 98005258) is 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine is NC(N)=N/N=C/c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine?
The InChIKey is QHNFMZXYRKDWHQ-LNKIKWGQSA-N. The full InChI is InChI=1S/C10H10N8O2S/c11-9(12)16-14-4-6-1-2-8(7(3-6)18(19)20)21-10-13-5-15-17-10/h1-5H,(H4,11,12,16)(H,13,15,17)/b14-4+.
What are the key properties of 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine?
2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine has a molecular weight of 306.31 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 98005258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).