2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone

C14H14FN3O2S — CID 16612210

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C14H14FN3O2S/c1-20-13-5-2-9(15)6-11(13)12(19)7-21-14-17-16-8-18(14)10-3-4-10/h2,5-6,8,10H,3-4,7H2,1H3
InChIKeyWAFROIQWYPWSSS-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.74
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 16612210) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
PubChem CID16612210
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C14H14FN3O2S/c1-20-13-5-2-9(15)6-11(13)12(19)7-21-14-17-16-8-18(14)10-3-4-10/h2,5-6,8,10H,3-4,7H2,1H3
InChIKeyWAFROIQWYPWSSS-UHFFFAOYSA-N
XLogP2.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16603409
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 8724282
3-cyclopropyl-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8981402
2-(2,4-difluorophenyl)sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43224824
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 135558784
1-(5-fluoro-2-methoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43426355
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46509645
1-(5-fluoro-2-methoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanone
CID 60971964
1-(5-fluoro-2-methoxyphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561633
1-(5-fluoro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138947
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18145208
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618869

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (CID 16612210) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is COc1ccc(F)cc1C(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is WAFROIQWYPWSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-20-13-5-2-9(15)6-11(13)12(19)7-21-14-17-16-8-18(14)10-3-4-10/h2,5-6,8,10H,3-4,7H2,1H3.
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 307.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 16612210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).