3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole

C19H17ClFN3OS — CID 42799257

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2C2CC2)cc1
InChIInChI=1S/C19H17ClFN3OS/c1-25-14-9-7-13(8-10-14)24-18(12-5-6-12)22-23-19(24)26-11-15-16(20)3-2-4-17(15)21/h2-4,7-10,12H,5-6,11H2,1H3
InChIKeyGAIJEGONQRPJJE-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.24
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 42799257) has the molecular formula C19H17ClFN3OS and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID42799257
Molecular FormulaC19H17ClFN3OS
Molecular Weight389.88 g/mol
Exact Mass389.08
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2C2CC2)cc1
InChIInChI=1S/C19H17ClFN3OS/c1-25-14-9-7-13(8-10-14)24-18(12-5-6-12)22-23-19(24)26-11-15-16(20)3-2-4-17(15)21/h2-4,7-10,12H,5-6,11H2,1H3
InChIKeyGAIJEGONQRPJJE-UHFFFAOYSA-N
XLogP5.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799445
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24718780
2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42799260
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 2482236
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 937212
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2281056

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole (CID 42799257) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2C2CC2)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is GAIJEGONQRPJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3OS/c1-25-14-9-7-13(8-10-14)24-18(12-5-6-12)22-23-19(24)26-11-15-16(20)3-2-4-17(15)21/h2-4,7-10,12H,5-6,11H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 389.88 g/mol, XLogP of 5.24, 6 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-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).