2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide

C12H15N5OS — CID 107931196

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C12H15N5OS/c1-3-17-11(18)15-16-12(17)19-9-5-4-7(2)6-8(9)10(13)14/h4-6H,3H2,1-2H3,(H3,13,14)(H,15,18)
InChIKeyZDWGURGRUXZMIA-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.33
Rot. Bonds4

About 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide (PubChem CID 107931196) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide
PubChem CID107931196
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C12H15N5OS/c1-3-17-11(18)15-16-12(17)19-9-5-4-7(2)6-8(9)10(13)14/h4-6H,3H2,1-2H3,(H3,13,14)(H,15,18)
InChIKeyZDWGURGRUXZMIA-UHFFFAOYSA-N
XLogP1.33
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide
CID 81052383
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-methylpyridine-4-carboximidamide
CID 114769668
methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 62883964
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 60702125
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975652
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879
3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114063175
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138
3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide
CID 82989406
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide (CID 107931196) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide is [H]/N=C(\N)c1cc(C)ccc1Sc1n[nH]c(=O)n1CC.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide?
The InChIKey is ZDWGURGRUXZMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-3-17-11(18)15-16-12(17)19-9-5-4-7(2)6-8(9)10(13)14/h4-6H,3H2,1-2H3,(H3,13,14)(H,15,18).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide has a molecular weight of 277.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107931196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).