[6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone

C22H26N6O3 — CID 87265698

About [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone

[6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 87265698) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

• Compound Name: [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone
• PubChem CID: 87265698
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone
• SMILES: COc1cccc(-n2nc(NC3C=CC(OCCN4CCCC4)=CC3=C=O)nc2N)c1
• InChI: InChI=1S/C22H26N6O3/c1-30-18-6-4-5-17(14-18)28-21(23)25-22(26-28)24-20-8-7-19(13-16(20)15-29)31-12-11-27-9-2-3-10-27/h4-8,13-14,20H,2-3,9-12H2,1H3,(H3,23,24,25,26)
• InChIKey: CVRUEIXLTMNPIG-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone?

The IUPAC name of [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone (CID 87265698) is [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone.

What is the SMILES notation for [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone?

The canonical SMILES for [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone is COc1cccc(-n2nc(NC3C=CC(OCCN4CCCC4)=CC3=C=O)nc2N)c1.

What is the InChIKey of [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone?

The InChIKey is CVRUEIXLTMNPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-30-18-6-4-5-17(14-18)28-21(23)25-22(26-28)24-20-8-7-19(13-16(20)15-29)31-12-11-27-9-2-3-10-27/h4-8,13-14,20H,2-3,9-12H2,1H3,(H3,23,24,25,26).

What are the key properties of [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone?

[6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 422.49 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-amino-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 87265698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).