4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide

C12H15N5OS — CID 104603240

IUPAC4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCSc2ncnn2C)cc1
InChIInChI=1S/C12H15N5OS/c1-17-12(15-8-16-17)19-7-6-18-10-4-2-9(3-5-10)11(13)14/h2-5,8H,6-7H2,1H3,(H3,13,14)
InChIKeyGLDASVAIRGPNAG-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.27
Rot. Bonds6

About 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide

4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide (PubChem CID 104603240) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide
PubChem CID104603240
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCSc2ncnn2C)cc1
InChIInChI=1S/C12H15N5OS/c1-17-12(15-8-16-17)19-7-6-18-10-4-2-9(3-5-10)11(13)14/h2-5,8H,6-7H2,1H3,(H3,13,14)
InChIKeyGLDASVAIRGPNAG-UHFFFAOYSA-N
XLogP1.27
TPSA89.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide?
The IUPAC name of 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide (CID 104603240) is 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide?
The canonical SMILES for 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCSc2ncnn2C)cc1.
What is the InChIKey of 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide?
The InChIKey is GLDASVAIRGPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-17-12(15-8-16-17)19-7-6-18-10-4-2-9(3-5-10)11(13)14/h2-5,8H,6-7H2,1H3,(H3,13,14).
What are the key properties of 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide?
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide has a molecular weight of 277.35 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 104603240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).