2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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

C43H58Cl5N6O9P — CID 173262404

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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
SMILESC#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C15H13Cl2N3O2.C15H22ClNO2.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;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;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;6-8,12H,5,9-10H2,1-4H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyUYTBPSADMFEBMH-UHFFFAOYSA-N
MW1011.21 g/mol
LogP7.53
Rot. Bonds18

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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 173262404) has the molecular formula C43H58Cl5N6O9P and a molecular weight of 1011.21 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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 Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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 CID173262404
Molecular FormulaC43H58Cl5N6O9P
Molecular Weight1011.21 g/mol
Exact Mass1008.24
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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
SMILESC#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C15H13Cl2N3O2.C15H22ClNO2.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;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;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;6-8,12H,5,9-10H2,1-4H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyUYTBPSADMFEBMH-UHFFFAOYSA-N
XLogP7.53
TPSA199.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.21
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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 173262404) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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(C)c1N(C(=O)CCl)C(C)COC.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-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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 UYTBPSADMFEBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2.C15H22ClNO2.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;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;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;6-8,12H,5,9-10H2,1-4H3;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-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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 1011.21 g/mol, XLogP of 7.53, 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-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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 173262404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).