N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide

C10H11N7O2S — CID 2800652

IUPACN,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide
SMILESCN(C)C=Nc1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C10H11N7O2S/c1-16(2)6-12-9-13-10(15-14-9)20-8-7(17(18)19)4-3-5-11-8/h3-6H,1-2H3,(H,13,14,15)
InChIKeySKVOOPLBZWQOBW-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.48
Rot. Bonds5

About N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide

N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide (PubChem CID 2800652) has the molecular formula C10H11N7O2S and a molecular weight of 293.31 g/mol. Its IUPAC name is N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide
PubChem CID2800652
Molecular FormulaC10H11N7O2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC NameN,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide
SMILESCN(C)C=Nc1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C10H11N7O2S/c1-16(2)6-12-9-13-10(15-14-9)20-8-7(17(18)19)4-3-5-11-8/h3-6H,1-2H3,(H,13,14,15)
InChIKeySKVOOPLBZWQOBW-UHFFFAOYSA-N
XLogP1.48
TPSA113.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
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'}

Analyze N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide (CID 2800652) is N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide is CN(C)C=Nc1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide?
The InChIKey is SKVOOPLBZWQOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O2S/c1-16(2)6-12-9-13-10(15-14-9)20-8-7(17(18)19)4-3-5-11-8/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide?
N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide has a molecular weight of 293.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-yl]methanimidamide is sourced from PubChem (CID 2800652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).