3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole

C17H17ClFN3S2 — CID 19719154

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3ccc(F)cc3Cl)n2C)cs1
InChIInChI=1S/C17H17ClFN3S2/c1-3-4-14-7-12(10-23-14)16-20-21-17(22(16)2)24-9-11-5-6-13(19)8-15(11)18/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPSIPJIHZRJTPNM-UHFFFAOYSA-N
MW381.93 g/mol
LogP5.58
Rot. Bonds6

About 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19719154) has the molecular formula C17H17ClFN3S2 and a molecular weight of 381.93 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
PubChem CID19719154
Molecular FormulaC17H17ClFN3S2
Molecular Weight381.93 g/mol
Exact Mass381.05
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3ccc(F)cc3Cl)n2C)cs1
InChIInChI=1S/C17H17ClFN3S2/c1-3-4-14-7-12(10-23-14)16-20-21-17(22(16)2)24-9-11-5-6-13(19)8-15(11)18/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPSIPJIHZRJTPNM-UHFFFAOYSA-N
XLogP5.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.93
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719156
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 6465711
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642398
3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719772
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
N-(2-fluorophenyl)-2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17378266
3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719457
3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724999
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724330
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642857

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (CID 19719154) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is CCCc1cc(-c2nnc(SCc3ccc(F)cc3Cl)n2C)cs1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is PSIPJIHZRJTPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3S2/c1-3-4-14-7-12(10-23-14)16-20-21-17(22(16)2)24-9-11-5-6-13(19)8-15(11)18/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 381.93 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19719154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).