3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine

C18H20N4S2 — CID 135012679

IUPAC3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine
SMILESNn1c(CCSc2ccccc2)nnc1CCSc1ccccc1
InChIInChI=1S/C18H20N4S2/c19-22-17(11-13-23-15-7-3-1-4-8-15)20-21-18(22)12-14-24-16-9-5-2-6-10-16/h1-10H,11-14,19H2
InChIKeyKHEQMZKPFJVVIV-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.66
Rot. Bonds8

About 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine

3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine (PubChem CID 135012679) has the molecular formula C18H20N4S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine
PubChem CID135012679
Molecular FormulaC18H20N4S2
Molecular Weight356.52 g/mol
Exact Mass356.11
IUPAC Name3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine
SMILESNn1c(CCSc2ccccc2)nnc1CCSc1ccccc1
InChIInChI=1S/C18H20N4S2/c19-22-17(11-13-23-15-7-3-1-4-8-15)20-21-18(22)12-14-24-16-9-5-2-6-10-16/h1-10H,11-14,19H2
InChIKeyKHEQMZKPFJVVIV-UHFFFAOYSA-N
XLogP3.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine (CID 135012679) is 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine is Nn1c(CCSc2ccccc2)nnc1CCSc1ccccc1.
What is the InChIKey of 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine?
The InChIKey is KHEQMZKPFJVVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S2/c19-22-17(11-13-23-15-7-3-1-4-8-15)20-21-18(22)12-14-24-16-9-5-2-6-10-16/h1-10H,11-14,19H2.
What are the key properties of 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine?
3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine has a molecular weight of 356.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 135012679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).