N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide

C10H10N6O4S — CID 76976868

IUPACN'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
SMILESCn1c(Sc2ccc(C(N)=NO)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C10H10N6O4S/c1-15-9(17)12-13-10(15)21-7-3-2-5(8(11)14-18)4-6(7)16(19)20/h2-4,18H,1H3,(H2,11,14)(H,12,17)
InChIKeyILDNVFXINXZSTP-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.26
Rot. Bonds4

About N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide

N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide (PubChem CID 76976868) has the molecular formula C10H10N6O4S and a molecular weight of 310.30 g/mol. Its IUPAC name is N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
PubChem CID76976868
Molecular FormulaC10H10N6O4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC NameN'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
SMILESCn1c(Sc2ccc(C(N)=NO)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C10H10N6O4S/c1-15-9(17)12-13-10(15)21-7-3-2-5(8(11)14-18)4-6(7)16(19)20/h2-4,18H,1H3,(H2,11,14)(H,12,17)
InChIKeyILDNVFXINXZSTP-UHFFFAOYSA-N
XLogP0.26
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76985022
3-fluoro-N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76975642
4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 77025014
3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 82787169
2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 107537006
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929026
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 112623515
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide (CID 76976868) is N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide is Cn1c(Sc2ccc(C(N)=NO)cc2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide?
The InChIKey is ILDNVFXINXZSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O4S/c1-15-9(17)12-13-10(15)21-7-3-2-5(8(11)14-18)4-6(7)16(19)20/h2-4,18H,1H3,(H2,11,14)(H,12,17).
What are the key properties of N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide?
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide has a molecular weight of 310.30 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76976868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).