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

C12H9F3N6S — CID 75521953

IUPACN-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C12H9F3N6S/c13-12(14,15)10-18-19-11(22-10)16-6-8-7-17-21(20-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,16,19)
InChIKeyKXHSLGQGQXRDFG-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.75
Rot. Bonds4

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

N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 75521953) has the molecular formula C12H9F3N6S and a molecular weight of 326.31 g/mol. Its IUPAC name is N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID75521953
Molecular FormulaC12H9F3N6S
Molecular Weight326.31 g/mol
Exact Mass326.06
IUPAC NameN-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C12H9F3N6S/c13-12(14,15)10-18-19-11(22-10)16-6-8-7-17-21(20-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,16,19)
InChIKeyKXHSLGQGQXRDFG-UHFFFAOYSA-N
XLogP2.75
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 75521953) is N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCc2cnn(-c3ccccc3)n2)s1.
What is the InChIKey of N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KXHSLGQGQXRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6S/c13-12(14,15)10-18-19-11(22-10)16-6-8-7-17-21(20-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,16,19).
What are the key properties of N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 326.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 75521953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).