3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

C15H12ClN3S2 — CID 55517837

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESClc1ccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)s1
InChIInChI=1S/C15H12ClN3S2/c16-13-8-7-12(21-13)10-20-15-17-14(18-19-15)9-6-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,19)/b9-6+
InChIKeyCAVSNUWMXHMAEB-RMKNXTFCSA-N
MW333.87 g/mol
LogP4.98
Rot. Bonds5

About 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (PubChem CID 55517837) has the molecular formula C15H12ClN3S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
PubChem CID55517837
Molecular FormulaC15H12ClN3S2
Molecular Weight333.87 g/mol
Exact Mass333.02
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESClc1ccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)s1
InChIInChI=1S/C15H12ClN3S2/c16-13-8-7-12(21-13)10-20-15-17-14(18-19-15)9-6-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,19)/b9-6+
InChIKeyCAVSNUWMXHMAEB-RMKNXTFCSA-N
XLogP4.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (CID 55517837) is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is Clc1ccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The InChIKey is CAVSNUWMXHMAEB-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H12ClN3S2/c16-13-8-7-12(21-13)10-20-15-17-14(18-19-15)9-6-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,19)/b9-6+.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole has a molecular weight of 333.87 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 55517837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).