2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

C11H13N5S — CID 81276980

IUPAC2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2n[nH]c(C)n2)cc1C
InChIInChI=1S/C11H13N5S/c1-6-5-8(3-4-9(6)10(12)13)17-11-14-7(2)15-16-11/h3-5H,1-2H3,(H3,12,13)(H,14,15,16)
InChIKeyUUDHPAPSTIFOPX-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.86
Rot. Bonds3

About 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 81276980) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID81276980
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2n[nH]c(C)n2)cc1C
InChIInChI=1S/C11H13N5S/c1-6-5-8(3-4-9(6)10(12)13)17-11-14-7(2)15-16-11/h3-5H,1-2H3,(H3,12,13)(H,14,15,16)
InChIKeyUUDHPAPSTIFOPX-UHFFFAOYSA-N
XLogP1.86
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 81276980) is 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2n[nH]c(C)n2)cc1C.
What is the InChIKey of 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is UUDHPAPSTIFOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-6-5-8(3-4-9(6)10(12)13)17-11-14-7(2)15-16-11/h3-5H,1-2H3,(H3,12,13)(H,14,15,16).
What are the key properties of 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 247.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 81276980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).