(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole

C20H18Cl2F2N4S2 — CID 36688554

IUPAC(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
SMILESC[C@@H]1N=C(SCc2c(F)cccc2Cl)N2[C@H](C)N=C(SCc3c(F)cccc3Cl)N12
InChIInChI=1S/C20H18Cl2F2N4S2/c1-11-25-19(29-9-13-15(21)5-3-7-17(13)23)28-12(2)26-20(27(11)28)30-10-14-16(22)6-4-8-18(14)24/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyCBQTZFKNNLDPPN-VXGBXAGGSA-N
MW487.43 g/mol
LogP6.39
Rot. Bonds4

About (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole

(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole (PubChem CID 36688554) has the molecular formula C20H18Cl2F2N4S2 and a molecular weight of 487.43 g/mol. Its IUPAC name is (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole.

Molecular Properties

Compound Name(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
PubChem CID36688554
Molecular FormulaC20H18Cl2F2N4S2
Molecular Weight487.43 g/mol
Exact Mass486.03
IUPAC Name(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
SMILESC[C@@H]1N=C(SCc2c(F)cccc2Cl)N2[C@H](C)N=C(SCc3c(F)cccc3Cl)N12
InChIInChI=1S/C20H18Cl2F2N4S2/c1-11-25-19(29-9-13-15(21)5-3-7-17(13)23)28-12(2)26-20(27(11)28)30-10-14-16(22)6-4-8-18(14)24/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyCBQTZFKNNLDPPN-VXGBXAGGSA-N
XLogP6.39
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole with MolForge

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Related Compounds

1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
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CID 143961522
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one
CID 7364280
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 71321026
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1486653
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
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CID 167462330
CID 167462330
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300706
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole?
The IUPAC name of (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole (CID 36688554) is (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole.
What is the SMILES notation for (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole?
The canonical SMILES for (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole is C[C@@H]1N=C(SCc2c(F)cccc2Cl)N2[C@H](C)N=C(SCc3c(F)cccc3Cl)N12.
What is the InChIKey of (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole?
The InChIKey is CBQTZFKNNLDPPN-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4S2/c1-11-25-19(29-9-13-15(21)5-3-7-17(13)23)28-12(2)26-20(27(11)28)30-10-14-16(22)6-4-8-18(14)24/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole?
(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole has a molecular weight of 487.43 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole is sourced from PubChem (CID 36688554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).