(4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate

C16H19N5O7 — CID 23524230

About (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate

(4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate (PubChem CID 23524230) has the molecular formula C16H19N5O7 and a molecular weight of 393.36 g/mol. Its IUPAC name is (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
• PubChem CID: 23524230
• Molecular Formula: C16H19N5O7
• Molecular Weight: 393.36 g/mol
• Exact Mass: 393.13
• IUPAC Name: (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
• SMILES: COc1ccc(OC(=O)/N=C(/N)c2ncn(C3OC(CO)C(O)C3O)n2)cc1
• InChI: InChI=1S/C16H19N5O7/c1-26-8-2-4-9(5-3-8)27-16(25)19-13(17)14-18-7-21(20-14)15-12(24)11(23)10(6-22)28-15/h2-5,7,10-12,15,22-24H,6H2,1H3,(H2,17,19,25)
• InChIKey: LRMFPTVDEOKTDA-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 174.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.36
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate?

The IUPAC name of (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate (CID 23524230) is (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate.

What is the SMILES notation for (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate?

The canonical SMILES for (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate is COc1ccc(OC(=O)/N=C(/N)c2ncn(C3OC(CO)C(O)C3O)n2)cc1.

What is the InChIKey of (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate?

The InChIKey is LRMFPTVDEOKTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O7/c1-26-8-2-4-9(5-3-8)27-16(25)19-13(17)14-18-7-21(20-14)15-12(24)11(23)10(6-22)28-15/h2-5,7,10-12,15,22-24H,6H2,1H3,(H2,17,19,25).

What are the key properties of (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate?

(4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate has a molecular weight of 393.36 g/mol, XLogP of -1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate is sourced from PubChem (CID 23524230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).