3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole

C17H17ClFN3S2 — CID 19718099

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1cc(-c2nnc(SCc3c(F)cccc3Cl)n2C(C)C)cs1
InChIInChI=1S/C17H17ClFN3S2/c1-10(2)22-16(12-7-11(3)23-8-12)20-21-17(22)24-9-13-14(18)5-4-6-15(13)19/h4-8,10H,9H2,1-3H3
InChIKeyZDIUXKYAAHMTOR-UHFFFAOYSA-N
MW381.93 g/mol
LogP5.98
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 19718099) has the molecular formula C17H17ClFN3S2 and a molecular weight of 381.93 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID19718099
Molecular FormulaC17H17ClFN3S2
Molecular Weight381.93 g/mol
Exact Mass381.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1cc(-c2nnc(SCc3c(F)cccc3Cl)n2C(C)C)cs1
InChIInChI=1S/C17H17ClFN3S2/c1-10(2)22-16(12-7-11(3)23-8-12)20-21-17(22)24-9-13-14(18)5-4-6-15(13)19/h4-8,10H,9H2,1-3H3
InChIKeyZDIUXKYAAHMTOR-UHFFFAOYSA-N
XLogP5.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.93
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19718104
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 17266635
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170
2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19718227
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959
3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769
3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719772
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole (CID 19718099) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole is Cc1cc(-c2nnc(SCc3c(F)cccc3Cl)n2C(C)C)cs1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is ZDIUXKYAAHMTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3S2/c1-10(2)22-16(12-7-11(3)23-8-12)20-21-17(22)24-9-13-14(18)5-4-6-15(13)19/h4-8,10H,9H2,1-3H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 381.93 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19718099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).