2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide

C12H15N5OS — CID 107931097

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(Sc2nnc(C)n2C)c(/C(N)=N/O)c1
InChIInChI=1S/C12H15N5OS/c1-7-4-5-10(9(6-7)11(13)16-18)19-12-15-14-8(2)17(12)3/h4-6,18H,1-3H3,(H2,13,16)
InChIKeyCHMZZIAVBDJOQG-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.68
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide (PubChem CID 107931097) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide
PubChem CID107931097
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(Sc2nnc(C)n2C)c(/C(N)=N/O)c1
InChIInChI=1S/C12H15N5OS/c1-7-4-5-10(9(6-7)11(13)16-18)19-12-15-14-8(2)17(12)3/h4-6,18H,1-3H3,(H2,13,16)
InChIKeyCHMZZIAVBDJOQG-UHFFFAOYSA-N
XLogP1.68
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
CID 43331415
3-fluoro-N'-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 43658502
4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 55223784
(1R)-1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]ethanamine
CID 55224557
1-[2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]ethanamine
CID 55224932
5-fluoro-N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 55231711
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzenecarboximidamide
CID 55231715
5-fluoro-N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 55232113
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 55232708
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]-N-methylmethanamine
CID 55239639
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
CID 61345689
N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
CID 61347648

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide (CID 107931097) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide is Cc1ccc(Sc2nnc(C)n2C)c(/C(N)=N/O)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide?
The InChIKey is CHMZZIAVBDJOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-7-4-5-10(9(6-7)11(13)16-18)19-12-15-14-8(2)17(12)3/h4-6,18H,1-3H3,(H2,13,16).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide has a molecular weight of 277.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107931097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).