methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate

C19H17FN4O2S — CID 98436682

IUPACmethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1CSc1nnc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C19H17FN4O2S/c1-26-18(25)16-9-14(20)5-4-13(16)11-27-19-23-22-17(24(19)15-6-7-15)12-3-2-8-21-10-12/h2-5,8-10,15H,6-7,11H2,1H3
InChIKeySAGHTYVXNULYGX-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.89
Rot. Bonds6

About methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate

methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate (PubChem CID 98436682) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
PubChem CID98436682
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1CSc1nnc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C19H17FN4O2S/c1-26-18(25)16-9-14(20)5-4-13(16)11-27-19-23-22-17(24(19)15-6-7-15)12-3-2-8-21-10-12/h2-5,8-10,15H,6-7,11H2,1H3
InChIKeySAGHTYVXNULYGX-UHFFFAOYSA-N
XLogP3.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8916855
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 8916253
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8917191
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8917309
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916350
5-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methoxyphenyl)-1,2-oxazole
CID 24671058
1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8917174
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8917114
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 8917372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate (CID 98436682) is methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1CSc1nnc(-c2cccnc2)n1C1CC1.
What is the InChIKey of methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate?
The InChIKey is SAGHTYVXNULYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-26-18(25)16-9-14(20)5-4-13(16)11-27-19-23-22-17(24(19)15-6-7-15)12-3-2-8-21-10-12/h2-5,8-10,15H,6-7,11H2,1H3.
What are the key properties of methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate?
methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate has a molecular weight of 384.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate is sourced from PubChem (CID 98436682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).