1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C14H13Cl2N3OS2 — CID 9171041

IUPAC1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13Cl2N3OS2/c15-11-5-9(12(16)22-11)10(20)6-21-14-18-17-13(7-1-2-7)19(14)8-3-4-8/h5,7-8H,1-4,6H2
InChIKeyCWDJMFYBUPZYSY-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.83
Rot. Bonds6

About 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 9171041) has the molecular formula C14H13Cl2N3OS2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID9171041
Molecular FormulaC14H13Cl2N3OS2
Molecular Weight374.32 g/mol
Exact Mass372.99
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H13Cl2N3OS2/c15-11-5-9(12(16)22-11)10(20)6-21-14-18-17-13(7-1-2-7)19(14)8-3-4-8/h5,7-8H,1-4,6H2
InChIKeyCWDJMFYBUPZYSY-UHFFFAOYSA-N
XLogP4.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 9171041) is 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(C2CC2)n1C1CC1)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is CWDJMFYBUPZYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3OS2/c15-11-5-9(12(16)22-11)10(20)6-21-14-18-17-13(7-1-2-7)19(14)8-3-4-8/h5,7-8H,1-4,6H2.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 374.32 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 9171041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).