2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide

C10H9F3N6S — CID 43331425

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nnnn1C
InChIInChI=1S/C10H9F3N6S/c1-19-9(16-17-18-19)20-7-3-2-5(10(11,12)13)4-6(7)8(14)15/h2-4H,1H3,(H3,14,15)
InChIKeyGXYQRAWOYIXHJQ-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.66
Rot. Bonds3

About 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide

2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43331425) has the molecular formula C10H9F3N6S and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43331425
Molecular FormulaC10H9F3N6S
Molecular Weight302.29 g/mol
Exact Mass302.06
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nnnn1C
InChIInChI=1S/C10H9F3N6S/c1-19-9(16-17-18-19)20-7-3-2-5(10(11,12)13)4-6(7)8(14)15/h2-4H,1H3,(H3,14,15)
InChIKeyGXYQRAWOYIXHJQ-UHFFFAOYSA-N
XLogP1.66
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide (CID 43331425) is 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nnnn1C.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is GXYQRAWOYIXHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6S/c1-19-9(16-17-18-19)20-7-3-2-5(10(11,12)13)4-6(7)8(14)15/h2-4H,1H3,(H3,14,15).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 302.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43331425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).