3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine

C16H20N4OS — CID 75407878

IUPAC3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
SMILESNn1c(SC/C=C/c2ccccc2)nnc1C1CCOCC1
InChIInChI=1S/C16H20N4OS/c17-20-15(14-8-10-21-11-9-14)18-19-16(20)22-12-4-7-13-5-2-1-3-6-13/h1-7,14H,8-12,17H2/b7-4+
InChIKeyBKANAURFNBJGGD-QPJJXVBHSA-N
MW316.43 g/mol
LogP2.69
Rot. Bonds5

About 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine

3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 75407878) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID75407878
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
SMILESNn1c(SC/C=C/c2ccccc2)nnc1C1CCOCC1
InChIInChI=1S/C16H20N4OS/c17-20-15(14-8-10-21-11-9-14)18-19-16(20)22-12-4-7-13-5-2-1-3-6-13/h1-7,14H,8-12,17H2/b7-4+
InChIKeyBKANAURFNBJGGD-QPJJXVBHSA-N
XLogP2.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine (CID 75407878) is 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine is Nn1c(SC/C=C/c2ccccc2)nnc1C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is BKANAURFNBJGGD-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H20N4OS/c17-20-15(14-8-10-21-11-9-14)18-19-16(20)22-12-4-7-13-5-2-1-3-6-13/h1-7,14H,8-12,17H2/b7-4+.
What are the key properties of 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine?
3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 316.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 75407878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).