3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole

C24H22ClN3O2S — CID 24718554

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C24H22ClN3O2S/c1-16-6-4-5-7-20(16)28-23(18-10-13-21(29-2)22(14-18)30-3)26-27-24(28)31-15-17-8-11-19(25)12-9-17/h4-14H,15H2,1-3H3
InChIKeyQPQUOHDXVKADPY-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.21
Rot. Bonds7

About 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 24718554) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID24718554
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C24H22ClN3O2S/c1-16-6-4-5-7-20(16)28-23(18-10-13-21(29-2)22(14-18)30-3)26-27-24(28)31-15-17-8-11-19(25)12-9-17/h4-14H,15H2,1-3H3
InChIKeyQPQUOHDXVKADPY-UHFFFAOYSA-N
XLogP6.21
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2416712
2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 18268699
benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42798631
3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2360366
3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798487
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 7149439
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole (CID 24718554) is 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2C)cc1OC.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is QPQUOHDXVKADPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-16-6-4-5-7-20(16)28-23(18-10-13-21(29-2)22(14-18)30-3)26-27-24(28)31-15-17-8-11-19(25)12-9-17/h4-14H,15H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 451.98 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 24718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).