2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C42H56Cl5N6O9P — CID 173260955

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 173260955) has the molecular formula C42H56Cl5N6O9P and a molecular weight of 997.18 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 173260955
• Molecular Formula: C42H56Cl5N6O9P
• Molecular Weight: 997.18 g/mol
• Exact Mass: 994.23
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: C#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O
• InChI: InChI=1S/C15H13Cl2N3O2.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h1,8-9H,3-7H2;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: CFBVQMHWUQOFPI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 199.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.18
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 173260955) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is C#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is CFBVQMHWUQOFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h1,8-9H,3-7H2;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10).

What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 997.18 g/mol, XLogP of 7.36, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 173260955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).