3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H17N3OS — CID 8629955

IUPAC3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC/C=C/c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H17N3OS/c1-2-10-17-13(18)15-16-14(17)19-11-6-9-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3,(H,15,18)/b9-6+
InChIKeyVSKVSUOETRBDBD-RMKNXTFCSA-N
MW275.38 g/mol
LogP2.79
Rot. Bonds6

About 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8629955) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8629955
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC/C=C/c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H17N3OS/c1-2-10-17-13(18)15-16-14(17)19-11-6-9-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3,(H,15,18)/b9-6+
InChIKeyVSKVSUOETRBDBD-RMKNXTFCSA-N
XLogP2.79
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8629955) is 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC/C=C/c2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is VSKVSUOETRBDBD-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-10-17-13(18)15-16-14(17)19-11-6-9-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3,(H,15,18)/b9-6+.
What are the key properties of 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 275.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8629955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).