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

C19H19FN6O3S2 — CID 55442727

IUPAC2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1NC(=O)CSc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C19H19FN6O3S2/c20-12-5-7-13(8-6-12)29-9-17-24-25-19(26(17)22)31-11-18(28)23-14-3-1-2-4-15(14)30-10-16(21)27/h1-8H,9-11,22H2,(H2,21,27)(H,23,28)
InChIKeyNDZCOJRTDMBIJS-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.02
Rot. Bonds10

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

2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide (PubChem CID 55442727) has the molecular formula C19H19FN6O3S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
PubChem CID55442727
Molecular FormulaC19H19FN6O3S2
Molecular Weight462.53 g/mol
Exact Mass462.09
IUPAC Name2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1NC(=O)CSc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C19H19FN6O3S2/c20-12-5-7-13(8-6-12)29-9-17-24-25-19(26(17)22)31-11-18(28)23-14-3-1-2-4-15(14)30-10-16(21)27/h1-8H,9-11,22H2,(H2,21,27)(H,23,28)
InChIKeyNDZCOJRTDMBIJS-UHFFFAOYSA-N
XLogP2.02
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide with MolForge

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Related Compounds

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 27093680
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
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
N-(2-ethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633550
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 46640513
methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 55442783
2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19633658
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 27996301
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16542868
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1021868

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide (CID 55442727) is 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide is NC(=O)CSc1ccccc1NC(=O)CSc1nnc(COc2ccc(F)cc2)n1N.
What is the InChIKey of 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide?
The InChIKey is NDZCOJRTDMBIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3S2/c20-12-5-7-13(8-6-12)29-9-17-24-25-19(26(17)22)31-11-18(28)23-14-3-1-2-4-15(14)30-10-16(21)27/h1-8H,9-11,22H2,(H2,21,27)(H,23,28).
What are the key properties of 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide?
2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide has a molecular weight of 462.53 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide is sourced from PubChem (CID 55442727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).