3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole

C16H12Cl2FN3OS — CID 51876437

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12Cl2FN3OS/c17-10-4-6-11(7-5-10)23-8-15-20-16(22-21-15)24-9-12-13(18)2-1-3-14(12)19/h1-7H,8-9H2,(H,20,21,22)
InChIKeyVCGRBBURVWPNIG-UHFFFAOYSA-N
MW384.26 g/mol
LogP5.12
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole (PubChem CID 51876437) has the molecular formula C16H12Cl2FN3OS and a molecular weight of 384.26 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole
PubChem CID51876437
Molecular FormulaC16H12Cl2FN3OS
Molecular Weight384.26 g/mol
Exact Mass383.01
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12Cl2FN3OS/c17-10-4-6-11(7-5-10)23-8-15-20-16(22-21-15)24-9-12-13(18)2-1-3-14(12)19/h1-7H,8-9H2,(H,20,21,22)
InChIKeyVCGRBBURVWPNIG-UHFFFAOYSA-N
XLogP5.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.26
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799
3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 126391573
N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide
CID 46246067
3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7878890
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55328248
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 2482236
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2438363
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 55468496
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29316962
5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole
CID 61278331
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 30388859
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole (CID 51876437) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole is Fc1cccc(Cl)c1CSc1n[nH]c(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is VCGRBBURVWPNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN3OS/c17-10-4-6-11(7-5-10)23-8-15-20-16(22-21-15)24-9-12-13(18)2-1-3-14(12)19/h1-7H,8-9H2,(H,20,21,22).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 384.26 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 51876437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).