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

C10H10N6O3S — CID 76935082

IUPACN'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
SMILESCc1nc(Sc2ccc(C(N)=NO)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C10H10N6O3S/c1-5-12-10(14-13-5)20-8-3-2-6(9(11)15-17)4-7(8)16(18)19/h2-4,17H,1H3,(H2,11,15)(H,12,13,14)
InChIKeyQABRLLLTTRCACL-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.27
Rot. Bonds4

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

N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide (PubChem CID 76935082) has the molecular formula C10H10N6O3S and a molecular weight of 294.30 g/mol. Its IUPAC name is N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
PubChem CID76935082
Molecular FormulaC10H10N6O3S
Molecular Weight294.30 g/mol
Exact Mass294.05
IUPAC NameN'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
SMILESCc1nc(Sc2ccc(C(N)=NO)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C10H10N6O3S/c1-5-12-10(14-13-5)20-8-3-2-6(9(11)15-17)4-7(8)16(18)19/h2-4,17H,1H3,(H2,11,15)(H,12,13,14)
InChIKeyQABRLLLTTRCACL-UHFFFAOYSA-N
XLogP1.27
TPSA143.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.27
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868
N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 136925035
4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 77025014
(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381290
methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
CID 91685723
4-chloro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76984922
3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
CID 56772726

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide (CID 76935082) is N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide is Cc1nc(Sc2ccc(C(N)=NO)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide?
The InChIKey is QABRLLLTTRCACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3S/c1-5-12-10(14-13-5)20-8-3-2-6(9(11)15-17)4-7(8)16(18)19/h2-4,17H,1H3,(H2,11,15)(H,12,13,14).
What are the key properties of N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide?
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide has a molecular weight of 294.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).