4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

C24H24ClN3S — CID 146617106

IUPAC4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESC=C/C(=C\CCC)c1nnc(SC/C=C/c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3S/c1-3-5-13-20(4-2)23-26-27-24(28(23)22-16-14-21(25)15-17-22)29-18-9-12-19-10-7-6-8-11-19/h4,6-17H,2-3,5,18H2,1H3/b12-9+,20-13+
InChIKeyWIZQBRLLVBXNLV-UKRUMFJESA-N
MW422.00 g/mol
LogP7.10
Rot. Bonds9

About 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (PubChem CID 146617106) has the molecular formula C24H24ClN3S and a molecular weight of 422.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
PubChem CID146617106
Molecular FormulaC24H24ClN3S
Molecular Weight422.00 g/mol
Exact Mass421.14
IUPAC Name4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESC=C/C(=C\CCC)c1nnc(SC/C=C/c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3S/c1-3-5-13-20(4-2)23-26-27-24(28(23)22-16-14-21(25)15-17-22)29-18-9-12-19-10-7-6-8-11-19/h4,6-17H,2-3,5,18H2,1H3/b12-9+,20-13+
InChIKeyWIZQBRLLVBXNLV-UKRUMFJESA-N
XLogP7.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.00
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (CID 146617106) is 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is C=C/C(=C\CCC)c1nnc(SC/C=C/c2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The InChIKey is WIZQBRLLVBXNLV-UKRUMFJESA-N. The full InChI is InChI=1S/C24H24ClN3S/c1-3-5-13-20(4-2)23-26-27-24(28(23)22-16-14-21(25)15-17-22)29-18-9-12-19-10-7-6-8-11-19/h4,6-17H,2-3,5,18H2,1H3/b12-9+,20-13+.
What are the key properties of 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole has a molecular weight of 422.00 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 146617106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).