4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one

C15H16FN3O2S — CID 17447971

IUPAC4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CCCSc1n[nH]c(=O)n1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2S/c16-11-5-3-10(4-6-11)13(20)2-1-9-22-15-18-17-14(21)19(15)12-7-8-12/h3-6,12H,1-2,7-9H2,(H,17,21)
InChIKeyYHFMTENQUJNTMY-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.80
Rot. Bonds7

About 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 17447971) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID17447971
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CCCSc1n[nH]c(=O)n1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2S/c16-11-5-3-10(4-6-11)13(20)2-1-9-22-15-18-17-14(21)19(15)12-7-8-12/h3-6,12H,1-2,7-9H2,(H,17,21)
InChIKeyYHFMTENQUJNTMY-UHFFFAOYSA-N
XLogP2.80
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531
4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
4-cyclopropyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18202104
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 62884111
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9347394
6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
CID 106714487
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63579962
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9346686
5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one
CID 8889956
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
3-[3-(tert-butylamino)propylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882553
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 17447971) is 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one is O=C(CCCSc1n[nH]c(=O)n1C1CC1)c1ccc(F)cc1.
What is the InChIKey of 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is YHFMTENQUJNTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c16-11-5-3-10(4-6-11)13(20)2-1-9-22-15-18-17-14(21)19(15)12-7-8-12/h3-6,12H,1-2,7-9H2,(H,17,21).
What are the key properties of 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 321.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17447971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).