4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

C23H23FN4O3S — CID 27093780

About 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 27093780) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• PubChem CID: 27093780
• Molecular Formula: C23H23FN4O3S
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.15
• IUPAC Name: 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• SMILES: Cc1cc2oc(=O)cc(CSc3nnc(COc4ccc(F)cc4)n3N)c2cc1C(C)C
• InChI: InChI=1S/C23H23FN4O3S/c1-13(2)18-10-19-15(9-22(29)31-20(19)8-14(18)3)12-32-23-27-26-21(28(23)25)11-30-17-6-4-16(24)5-7-17/h4-10,13H,11-12,25H2,1-3H3
• InChIKey: MLTVYWRLFPYJAU-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 96.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The IUPAC name of 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 27093780) is 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

What is the SMILES notation for 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The canonical SMILES for 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(COc4ccc(F)cc4)n3N)c2cc1C(C)C.

What is the InChIKey of 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The InChIKey is MLTVYWRLFPYJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-13(2)18-10-19-15(9-22(29)31-20(19)8-14(18)3)12-32-23-27-26-21(28(23)25)11-30-17-6-4-16(24)5-7-17/h4-10,13H,11-12,25H2,1-3H3.

What are the key properties of 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 454.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 27093780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).