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

C16H16ClN3OS2 — CID 57475377

IUPAC3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC)cc2)nnc1-c1ccc(Cl)s1
InChIInChI=1S/C16H16ClN3OS2/c1-3-20-15(13-8-9-14(17)23-13)18-19-16(20)22-10-11-4-6-12(21-2)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyCGKMIYPWIDPIEW-UHFFFAOYSA-N
MW365.91 g/mol
LogP4.98
Rot. Bonds6

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

3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 57475377) has the molecular formula C16H16ClN3OS2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID57475377
Molecular FormulaC16H16ClN3OS2
Molecular Weight365.91 g/mol
Exact Mass365.04
IUPAC Name3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(OC)cc2)nnc1-c1ccc(Cl)s1
InChIInChI=1S/C16H16ClN3OS2/c1-3-20-15(13-8-9-14(17)23-13)18-19-16(20)22-10-11-4-6-12(21-2)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyCGKMIYPWIDPIEW-UHFFFAOYSA-N
XLogP4.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 57475377) is 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is CGKMIYPWIDPIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS2/c1-3-20-15(13-8-9-14(17)23-13)18-19-16(20)22-10-11-4-6-12(21-2)7-5-11/h4-9H,3,10H2,1-2H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 365.91 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 57475377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).