bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid

C60H57Cl4F5N24O24P6 — CID 160904976

IUPACbis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
SMILESCc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(F)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(F)c1
InChIInChI=1S/2C10H9ClFN4O4P.2C10H10ClN4O4P.C10H9F2N4O4P.C10H10FN4O4P/c2*1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)15-16(14-8)21(18,19)20;2*1-6-2-3-8(7(11)4-6)13-10(16)9-5-12-15(14-9)20(17,18)19;1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)15-16(14-8)21(18,19)20;1-6-2-3-8(7(11)4-6)13-10(16)9-5-12-15(14-9)20(17,18)19/h2*2-4H,1H3,(H,13,17)(H2,18,19,20);2*2-5H,1H3,(H,13,16)(H2,17,18,19);2-4H,1H3,(H,13,17)(H2,18,19,20);2-5H,1H3,(H,13,16)(H2,17,18,19)
InChIKeySQACWRLBZVZVQC-UHFFFAOYSA-N
MW1920.91 g/mol
LogP7.99
Rot. Bonds18

About bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid

bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid (PubChem CID 160904976) has the molecular formula C60H57Cl4F5N24O24P6 and a molecular weight of 1920.91 g/mol. Its IUPAC name is bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid.

Molecular Properties

Compound Namebis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
PubChem CID160904976
Molecular FormulaC60H57Cl4F5N24O24P6
Molecular Weight1920.91 g/mol
Exact Mass1918.11
IUPAC Namebis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
SMILESCc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(F)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(F)c1
InChIInChI=1S/2C10H9ClFN4O4P.2C10H10ClN4O4P.C10H9F2N4O4P.C10H10FN4O4P/c2*1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)15-16(14-8)21(18,19)20;2*1-6-2-3-8(7(11)4-6)13-10(16)9-5-12-15(14-9)20(17,18)19;1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)15-16(14-8)21(18,19)20;1-6-2-3-8(7(11)4-6)13-10(16)9-5-12-15(14-9)20(17,18)19/h2*2-4H,1H3,(H,13,17)(H2,18,19,20);2*2-5H,1H3,(H,13,16)(H2,17,18,19);2-4H,1H3,(H,13,17)(H2,18,19,20);2-5H,1H3,(H,13,16)(H2,17,18,19)
InChIKeySQACWRLBZVZVQC-UHFFFAOYSA-N
XLogP7.99
TPSA704.04 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001920.91
LogP ≤ 57.99
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The IUPAC name of bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid (CID 160904976) is bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid.
What is the SMILES notation for bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The canonical SMILES for bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid is Cc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(P(=O)(O)O)n2)c(F)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(F)c1.
What is the InChIKey of bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The InChIKey is SQACWRLBZVZVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9ClFN4O4P.2C10H10ClN4O4P.C10H9F2N4O4P.C10H10FN4O4P/c2*1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)15-16(14-8)21(18,19)20;2*1-6-2-3-8(7(11)4-6)13-10(16)9-5-12-15(14-9)20(17,18)19;1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)15-16(14-8)21(18,19)20;1-6-2-3-8(7(11)4-6)13-10(16)9-5-12-15(14-9)20(17,18)19/h2*2-4H,1H3,(H,13,17)(H2,18,19,20);2*2-5H,1H3,(H,13,16)(H2,17,18,19);2-4H,1H3,(H,13,17)(H2,18,19,20);2-5H,1H3,(H,13,16)(H2,17,18,19).
What are the key properties of bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid has a molecular weight of 1920.91 g/mol, XLogP of 7.99, 18 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid);[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid;[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid is sourced from PubChem (CID 160904976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).