acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide

C27H29N7O5 — CID 137050169

About acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide

acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (PubChem CID 137050169) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• PubChem CID: 137050169
• Molecular Formula: C27H29N7O5
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(CO)cc(OCC=C)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C25H25N7O3.C2H4O2/c1-2-10-35-20-12-17(15-33)11-19(14-20)21(13-16-4-6-18(7-5-16)22(26)27)23-30-25(34)32(31-23)24-28-8-3-9-29-24;1-2(3)4/h2-9,11-12,14,21,33H,1,10,13,15H2,(H3,26,27)(H,30,31,34);1H3,(H,3,4)
• InChIKey: FCJRIFRLJPPUEJ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 193.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (CID 137050169) is acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(CO)cc(OCC=C)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The InChIKey is FCJRIFRLJPPUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3.C2H4O2/c1-2-10-35-20-12-17(15-33)11-19(14-20)21(13-16-4-6-18(7-5-16)22(26)27)23-30-25(34)32(31-23)24-28-8-3-9-29-24;1-2(3)4/h2-9,11-12,14,21,33H,1,10,13,15H2,(H3,26,27)(H,30,31,34);1H3,(H,3,4).

What are the key properties of acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide has a molecular weight of 531.57 g/mol, XLogP of 2.16, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 137050169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).