3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole

C16H16ClN3S2 — CID 69011341

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole
SMILESCCC(c1ccccc1)n1cnc(SCc2ccc(Cl)s2)n1
InChIInChI=1S/C16H16ClN3S2/c1-2-14(12-6-4-3-5-7-12)20-11-18-16(19-20)21-10-13-8-9-15(17)22-13/h3-9,11,14H,2,10H2,1H3
InChIKeyOFQREUMYCOBIAA-UHFFFAOYSA-N
MW349.91 g/mol
LogP5.28
Rot. Bonds6

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

3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole (PubChem CID 69011341) has the molecular formula C16H16ClN3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole
PubChem CID69011341
Molecular FormulaC16H16ClN3S2
Molecular Weight349.91 g/mol
Exact Mass349.05
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole
SMILESCCC(c1ccccc1)n1cnc(SCc2ccc(Cl)s2)n1
InChIInChI=1S/C16H16ClN3S2/c1-2-14(12-6-4-3-5-7-12)20-11-18-16(19-20)21-10-13-8-9-15(17)22-13/h3-9,11,14H,2,10H2,1H3
InChIKeyOFQREUMYCOBIAA-UHFFFAOYSA-N
XLogP5.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.91
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole (CID 69011341) is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole is CCC(c1ccccc1)n1cnc(SCc2ccc(Cl)s2)n1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole?
The InChIKey is OFQREUMYCOBIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S2/c1-2-14(12-6-4-3-5-7-12)20-11-18-16(19-20)21-10-13-8-9-15(17)22-13/h3-9,11,14H,2,10H2,1H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole?
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole has a molecular weight of 349.91 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(1-phenylpropyl)-1,2,4-triazole is sourced from PubChem (CID 69011341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).