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

C14H11ClFN3S2 — CID 662645

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2c(F)cccc2Cl)nnc1-c1cccs1
InChIInChI=1S/C14H11ClFN3S2/c1-19-13(12-6-3-7-20-12)17-18-14(19)21-8-9-10(15)4-2-5-11(9)16/h2-7H,8H2,1H3
InChIKeyCVPDNPWTJBHFSU-UHFFFAOYSA-N
MW339.85 g/mol
LogP4.63
Rot. Bonds4

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 662645) has the molecular formula C14H11ClFN3S2 and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID662645
Molecular FormulaC14H11ClFN3S2
Molecular Weight339.85 g/mol
Exact Mass339.01
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2c(F)cccc2Cl)nnc1-c1cccs1
InChIInChI=1S/C14H11ClFN3S2/c1-19-13(12-6-3-7-20-12)17-18-14(19)21-8-9-10(15)4-2-5-11(9)16/h2-7H,8H2,1H3
InChIKeyCVPDNPWTJBHFSU-UHFFFAOYSA-N
XLogP4.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
CID 22580249
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994
3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 10067157
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
2-[(4-chlorophenyl)methyl]-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 39536637
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2043585
3-(4-chlorophenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007733

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 662645) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is Cn1c(SCc2c(F)cccc2Cl)nnc1-c1cccs1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is CVPDNPWTJBHFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3S2/c1-19-13(12-6-3-7-20-12)17-18-14(19)21-8-9-10(15)4-2-5-11(9)16/h2-7H,8H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 339.85 g/mol, XLogP of 4.63, 4 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]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 662645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).