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

C11H10F3N5S — CID 61345689

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1n[nH]c(C)n1
InChIInChI=1S/C11H10F3N5S/c1-5-17-10(19-18-5)20-8-3-2-6(11(12,13)14)4-7(8)9(15)16/h2-4H,1H3,(H3,15,16)(H,17,18,19)
InChIKeyJXNGNQXOZWYUKT-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.57
Rot. Bonds3

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 61345689) has the molecular formula C11H10F3N5S and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID61345689
Molecular FormulaC11H10F3N5S
Molecular Weight301.30 g/mol
Exact Mass301.06
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1n[nH]c(C)n1
InChIInChI=1S/C11H10F3N5S/c1-5-17-10(19-18-5)20-8-3-2-6(11(12,13)14)4-7(8)9(15)16/h2-4H,1H3,(H3,15,16)(H,17,18,19)
InChIKeyJXNGNQXOZWYUKT-UHFFFAOYSA-N
XLogP2.57
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.57
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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide (CID 61345689) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1n[nH]c(C)n1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is JXNGNQXOZWYUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5S/c1-5-17-10(19-18-5)20-8-3-2-6(11(12,13)14)4-7(8)9(15)16/h2-4H,1H3,(H3,15,16)(H,17,18,19).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 301.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 61345689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).