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

C16H14Cl3N5S — CID 161488238

IUPAC3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(CC3=NN=NC3)cc2Cl)nnc1Cl
InChIInChI=1S/C16H14Cl3N5S/c1-8(2)11-6-14(22-23-16(11)19)25-15-12(17)4-9(5-13(15)18)3-10-7-20-24-21-10/h4-6,8H,3,7H2,1-2H3
InChIKeyVNMHLEKEEXCMMP-UHFFFAOYSA-N
MW414.75 g/mol
LogP6.08
Rot. Bonds5

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

3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine (PubChem CID 161488238) has the molecular formula C16H14Cl3N5S and a molecular weight of 414.75 g/mol. Its IUPAC name is 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine.

Molecular Properties

Compound Name3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine
PubChem CID161488238
Molecular FormulaC16H14Cl3N5S
Molecular Weight414.75 g/mol
Exact Mass413.00
IUPAC Name3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(CC3=NN=NC3)cc2Cl)nnc1Cl
InChIInChI=1S/C16H14Cl3N5S/c1-8(2)11-6-14(22-23-16(11)19)25-15-12(17)4-9(5-13(15)18)3-10-7-20-24-21-10/h4-6,8H,3,7H2,1-2H3
InChIKeyVNMHLEKEEXCMMP-UHFFFAOYSA-N
XLogP6.08
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.75
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine with MolForge

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Related Compounds

4-Chloro-6-[(2,4-dichlorophenyl)sulfanyl]-3-phenylpyridazine
CID 6411391
3-Chloro-6-[(4-methylphenyl)sulfanyl]pyridazine
CID 22425527
3-Chloro-6-(4-methylsulfanylphenyl)pyridazine
CID 58683819
3,5-Dichloro-4-(6-chloro-5-isopropyl-pyridazin-3-ylsulfanyl)-phenylamine
CID 59834470
3-[3,5-Dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
CID 59834515
2-[3,5-Dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile
CID 59834522
6-[4-(2-Bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
CID 59834541
6-[4-(Bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
CID 59834548
3-chloro-6-[2,6-dichloro-4-(2H-tetrazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine
CID 59834550
3-chloro-6-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]sulfanyl-4-propan-2-ylpyridazine
CID 59834551
3-(4-Butylsulfanylphenyl)-6-chloropyridazine
CID 87285911
3-Chloro-6-(4-ethylsulfanylphenyl)pyridazine
CID 87286248

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine?
The IUPAC name of 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine (CID 161488238) is 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine.
What is the SMILES notation for 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine?
The canonical SMILES for 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine is CC(C)c1cc(Sc2c(Cl)cc(CC3=NN=NC3)cc2Cl)nnc1Cl.
What is the InChIKey of 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine?
The InChIKey is VNMHLEKEEXCMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N5S/c1-8(2)11-6-14(22-23-16(11)19)25-15-12(17)4-9(5-13(15)18)3-10-7-20-24-21-10/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine?
3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine has a molecular weight of 414.75 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine is sourced from PubChem (CID 161488238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).