3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine

C16H15Cl3N6S — CID 59834551

IUPAC3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(CCc3nn[nH]n3)cc2Cl)nnc1Cl
InChIInChI=1S/C16H15Cl3N6S/c1-8(2)10-7-14(22-23-16(10)19)26-15-11(17)5-9(6-12(15)18)3-4-13-20-24-25-21-13/h5-8H,3-4H2,1-2H3,(H,20,21,24,25)
InChIKeyAXRVMAFMYCITID-UHFFFAOYSA-N
MW429.76 g/mol
LogP5.01
Rot. Bonds6

About 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine

3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine (PubChem CID 59834551) has the molecular formula C16H15Cl3N6S and a molecular weight of 429.76 g/mol. Its IUPAC name is 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine.

Molecular Properties

Compound Name3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine
PubChem CID59834551
Molecular FormulaC16H15Cl3N6S
Molecular Weight429.76 g/mol
Exact Mass428.01
IUPAC Name3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(CCc3nn[nH]n3)cc2Cl)nnc1Cl
InChIInChI=1S/C16H15Cl3N6S/c1-8(2)10-7-14(22-23-16(10)19)26-15-11(17)5-9(6-12(15)18)3-4-13-20-24-25-21-13/h5-8H,3-4H2,1-2H3,(H,20,21,24,25)
InChIKeyAXRVMAFMYCITID-UHFFFAOYSA-N
XLogP5.01
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.76
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine?
The IUPAC name of 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine (CID 59834551) is 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine.
What is the SMILES notation for 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine?
The canonical SMILES for 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine is CC(C)c1cc(Sc2c(Cl)cc(CCc3nn[nH]n3)cc2Cl)nnc1Cl.
What is the InChIKey of 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine?
The InChIKey is AXRVMAFMYCITID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3N6S/c1-8(2)10-7-14(22-23-16(10)19)26-15-11(17)5-9(6-12(15)18)3-4-13-20-24-25-21-13/h5-8H,3-4H2,1-2H3,(H,20,21,24,25).
What are the key properties of 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine?
3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine has a molecular weight of 429.76 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine is sourced from PubChem (CID 59834551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).