3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C12H14FN5O2S — CID 35718867

IUPAC3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESNC(=O)CCSc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C12H14FN5O2S/c13-8-1-3-9(4-2-8)20-7-11-16-17-12(18(11)15)21-6-5-10(14)19/h1-4H,5-7,15H2,(H2,14,19)
InChIKeyLOHHAAMKVRTCNE-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.68
Rot. Bonds7

About 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 35718867) has the molecular formula C12H14FN5O2S and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID35718867
Molecular FormulaC12H14FN5O2S
Molecular Weight311.34 g/mol
Exact Mass311.09
IUPAC Name3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESNC(=O)CCSc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C12H14FN5O2S/c13-8-1-3-9(4-2-8)20-7-11-16-17-12(18(11)15)21-6-5-10(14)19/h1-4H,5-7,15H2,(H2,14,19)
InChIKeyLOHHAAMKVRTCNE-UHFFFAOYSA-N
XLogP0.68
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 27093572
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46544844
methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 55442783
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 46683502
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 46640513
2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 55442727
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 46640168
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 27093680
2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6468413

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 35718867) is 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is NC(=O)CCSc1nnc(COc2ccc(F)cc2)n1N.
What is the InChIKey of 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LOHHAAMKVRTCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2S/c13-8-1-3-9(4-2-8)20-7-11-16-17-12(18(11)15)21-6-5-10(14)19/h1-4H,5-7,15H2,(H2,14,19).
What are the key properties of 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 311.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 35718867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).