N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C13H15F3N4S — CID 114450013

IUPACN-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCN(Cc1ccccc1N)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H15F3N4S/c1-2-7-20(8-9-5-3-4-6-10(9)17)12-19-18-11(21-12)13(14,15)16/h3-6H,2,7-8,17H2,1H3
InChIKeyVYXSDBVBBPDOIS-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.56
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450013) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450013
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC NameN-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCN(Cc1ccccc1N)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H15F3N4S/c1-2-7-20(8-9-5-3-4-6-10(9)17)12-19-18-11(21-12)13(14,15)16/h3-6H,2,7-8,17H2,1H3
InChIKeyVYXSDBVBBPDOIS-UHFFFAOYSA-N
XLogP3.56
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450013) is N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCCN(Cc1ccccc1N)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VYXSDBVBBPDOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-2-7-20(8-9-5-3-4-6-10(9)17)12-19-18-11(21-12)13(14,15)16/h3-6H,2,7-8,17H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 316.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).