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

C15H13Cl3N6S — CID 59834550

IUPAC3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(Cc3nn[nH]n3)cc2Cl)nnc1Cl
InChIInChI=1S/C15H13Cl3N6S/c1-7(2)9-6-13(21-22-15(9)18)25-14-10(16)3-8(4-11(14)17)5-12-19-23-24-20-12/h3-4,6-7H,5H2,1-2H3,(H,19,20,23,24)
InChIKeyXUXTVZMTAHEBRM-UHFFFAOYSA-N
MW415.74 g/mol
LogP4.82
Rot. Bonds5

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

3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine (PubChem CID 59834550) has the molecular formula C15H13Cl3N6S and a molecular weight of 415.74 g/mol. Its IUPAC name is 3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine.

Molecular Properties

Compound Name3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine
PubChem CID59834550
Molecular FormulaC15H13Cl3N6S
Molecular Weight415.74 g/mol
Exact Mass414.00
IUPAC Name3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(Cc3nn[nH]n3)cc2Cl)nnc1Cl
InChIInChI=1S/C15H13Cl3N6S/c1-7(2)9-6-13(21-22-15(9)18)25-14-10(16)3-8(4-11(14)17)5-12-19-23-24-20-12/h3-4,6-7H,5H2,1-2H3,(H,19,20,23,24)
InChIKeyXUXTVZMTAHEBRM-UHFFFAOYSA-N
XLogP4.82
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.74
LogP ≤ 54.82
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-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine?
The IUPAC name of 3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine (CID 59834550) is 3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine.
What is the SMILES notation for 3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine?
The canonical SMILES for 3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine is CC(C)c1cc(Sc2c(Cl)cc(Cc3nn[nH]n3)cc2Cl)nnc1Cl.
What is the InChIKey of 3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine?
The InChIKey is XUXTVZMTAHEBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N6S/c1-7(2)9-6-13(21-22-15(9)18)25-14-10(16)3-8(4-11(14)17)5-12-19-23-24-20-12/h3-4,6-7H,5H2,1-2H3,(H,19,20,23,24).
What are the key properties of 3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine?
3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine has a molecular weight of 415.74 g/mol, XLogP of 4.82, 5 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-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine is sourced from PubChem (CID 59834550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).