3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine

C10H10F2N4S — CID 91685671

IUPAC3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2)nnc1C(F)F
InChIInChI=1S/C10H10F2N4S/c11-8(12)9-14-15-10(16(9)13)17-6-7-4-2-1-3-5-7/h1-5,8H,6,13H2
InChIKeyZUCPRISXDREWFI-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.22
Rot. Bonds4

About 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine

3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 91685671) has the molecular formula C10H10F2N4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine
PubChem CID91685671
Molecular FormulaC10H10F2N4S
Molecular Weight256.28 g/mol
Exact Mass256.06
IUPAC Name3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2)nnc1C(F)F
InChIInChI=1S/C10H10F2N4S/c11-8(12)9-14-15-10(16(9)13)17-6-7-4-2-1-3-5-7/h1-5,8H,6,13H2
InChIKeyZUCPRISXDREWFI-UHFFFAOYSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine (CID 91685671) is 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCc2ccccc2)nnc1C(F)F.
What is the InChIKey of 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is ZUCPRISXDREWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4S/c11-8(12)9-14-15-10(16(9)13)17-6-7-4-2-1-3-5-7/h1-5,8H,6,13H2.
What are the key properties of 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine?
3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 256.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 91685671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).