(4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

C16H22Cl3N5O2 — CID 119883779

About (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

(4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119883779) has the molecular formula C16H22Cl3N5O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
• PubChem CID: 119883779
• Molecular Formula: C16H22Cl3N5O2
• Molecular Weight: 422.74 g/mol
• Exact Mass: 421.08
• IUPAC Name: (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N1CCCC(Cn2cncn2)C1.Cl.Cl
• InChI: InChI=1S/C16H20ClN5O2.2ClH/c1-24-15-6-14(18)13(17)5-12(15)16(23)21-4-2-3-11(7-21)8-22-10-19-9-20-22;;/h5-6,9-11H,2-4,7-8,18H2,1H3;2*1H
• InChIKey: BVOQMCLAEIHEDW-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.74
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?

The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119883779) is (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?

The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is COc1cc(N)c(Cl)cc1C(=O)N1CCCC(Cn2cncn2)C1.Cl.Cl.

What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?

The InChIKey is BVOQMCLAEIHEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2.2ClH/c1-24-15-6-14(18)13(17)5-12(15)16(23)21-4-2-3-11(7-21)8-22-10-19-9-20-22;;/h5-6,9-11H,2-4,7-8,18H2,1H3;2*1H.

What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?

(4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 422.74 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119883779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).