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

C17H19ClFN5S — CID 26235965

IUPAC3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(SCc2ncc(Cl)n2C)nnc1-c1ccccc1F
InChIInChI=1S/C17H19ClFN5S/c1-11(2)9-24-16(12-6-4-5-7-13(12)19)21-22-17(24)25-10-15-20-8-14(18)23(15)3/h4-8,11H,9-10H2,1-3H3
InChIKeyJJVNFHXEGNDYDJ-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.42
Rot. Bonds6

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

3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 26235965) has the molecular formula C17H19ClFN5S and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID26235965
Molecular FormulaC17H19ClFN5S
Molecular Weight379.89 g/mol
Exact Mass379.10
IUPAC Name3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(SCc2ncc(Cl)n2C)nnc1-c1ccccc1F
InChIInChI=1S/C17H19ClFN5S/c1-11(2)9-24-16(12-6-4-5-7-13(12)19)21-22-17(24)25-10-15-20-8-14(18)23(15)3/h4-8,11H,9-10H2,1-3H3
InChIKeyJJVNFHXEGNDYDJ-UHFFFAOYSA-N
XLogP4.42
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole with MolForge

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Related Compounds

1-cyclopropyl-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 86922258
2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 112773919
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 112797654
5-(2-chlorophenyl)-3-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661576
2-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3284307
1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18279377
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029147
N-benzyl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2578085
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 27805942
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27930802
N-(3,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2341006
N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3691999

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 26235965) is 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(SCc2ncc(Cl)n2C)nnc1-c1ccccc1F.
What is the InChIKey of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is JJVNFHXEGNDYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5S/c1-11(2)9-24-16(12-6-4-5-7-13(12)19)21-22-17(24)25-10-15-20-8-14(18)23(15)3/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 379.89 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 26235965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).