3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine

C17H20N4S2 — CID 848948

IUPAC3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine
SMILESCCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N
InChIInChI=1S/C17H20N4S2/c1-4-21-16(19-20-17(21)22-11(2)3)13-10-14(23-15(13)18)12-8-6-5-7-9-12/h5-11H,4,18H2,1-3H3
InChIKeyYNZLMCFNWQOIMK-UHFFFAOYSA-N
MW344.51 g/mol
LogP4.78
Rot. Bonds5

About 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine

3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine (PubChem CID 848948) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine.

Molecular Properties

Compound Name3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine
PubChem CID848948
Molecular FormulaC17H20N4S2
Molecular Weight344.51 g/mol
Exact Mass344.11
IUPAC Name3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine
SMILESCCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N
InChIInChI=1S/C17H20N4S2/c1-4-21-16(19-20-17(21)22-11(2)3)13-10-14(23-15(13)18)12-8-6-5-7-9-12/h5-11H,4,18H2,1-3H3
InChIKeyYNZLMCFNWQOIMK-UHFFFAOYSA-N
XLogP4.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine?
The IUPAC name of 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine (CID 848948) is 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine.
What is the SMILES notation for 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine?
The canonical SMILES for 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine is CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N.
What is the InChIKey of 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine?
The InChIKey is YNZLMCFNWQOIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-4-21-16(19-20-17(21)22-11(2)3)13-10-14(23-15(13)18)12-8-6-5-7-9-12/h5-11H,4,18H2,1-3H3.
What are the key properties of 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine?
3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine has a molecular weight of 344.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-5-phenylthiophen-2-amine is sourced from PubChem (CID 848948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).