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

C16H15N5S — CID 2024171

IUPAC3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SC/C=C/c2ccccc2)nnc1-c1ccccn1
InChIInChI=1S/C16H15N5S/c17-21-15(14-10-4-5-11-18-14)19-20-16(21)22-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+
InChIKeyZCPQYTKYTCLLAN-RMKNXTFCSA-N
MW309.40 g/mol
LogP2.86
Rot. Bonds5

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

3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine (PubChem CID 2024171) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine
PubChem CID2024171
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SC/C=C/c2ccccc2)nnc1-c1ccccn1
InChIInChI=1S/C16H15N5S/c17-21-15(14-10-4-5-11-18-14)19-20-16(21)22-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+
InChIKeyZCPQYTKYTCLLAN-RMKNXTFCSA-N
XLogP2.86
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine (CID 2024171) is 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine is Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccccn1.
What is the InChIKey of 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine?
The InChIKey is ZCPQYTKYTCLLAN-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15N5S/c17-21-15(14-10-4-5-11-18-14)19-20-16(21)22-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+.
What are the key properties of 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine?
3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine has a molecular weight of 309.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2024171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).