1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)

C69H76Cl6F2N24O30P6 — CID 163971162

IUPAC1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)
SMILESCc1ccc(NC(=O)c2cnn(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2F)c(Cl)c1
InChIInChI=1S/C12H13ClFN4O5P.2C12H14ClN4O5P.C11H11ClFN4O5P.2C11H12ClN4O5P/c1-6-3-4-9(8(13)5-6)15-12(19)10-11(14)17-18(16-10)7(2)23-24(20,21)22;2*1-7-3-4-10(9(13)5-7)15-12(18)11-6-14-17(16-11)8(2)22-23(19,20)21;1-6-2-3-8(7(12)4-6)14-11(18)9-10(13)16-17(15-9)5-22-23(19,20)21;2*1-7-2-3-9(8(12)4-7)14-11(17)10-5-13-16(15-10)6-21-22(18,19)20/h3-5,7H,1-2H3,(H,15,19)(H2,20,21,22);2*3-6,8H,1-2H3,(H,15,18)(H2,19,20,21);2-4H,5H2,1H3,(H,14,18)(H2,19,20,21);2*2-5H,6H2,1H3,(H,14,17)(H2,18,19,20)
InChIKeySQCIARNLKOHELR-UHFFFAOYSA-N
MW2158.06 g/mol
LogP11.32
Rot. Bonds30

About 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)

1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate) (PubChem CID 163971162) has the molecular formula C69H76Cl6F2N24O30P6 and a molecular weight of 2158.06 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate).

Molecular Properties

Compound Name1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)
PubChem CID163971162
Molecular FormulaC69H76Cl6F2N24O30P6
Molecular Weight2158.06 g/mol
Exact Mass2154.17
IUPAC Name1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)
SMILESCc1ccc(NC(=O)c2cnn(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2F)c(Cl)c1
InChIInChI=1S/C12H13ClFN4O5P.2C12H14ClN4O5P.C11H11ClFN4O5P.2C11H12ClN4O5P/c1-6-3-4-9(8(13)5-6)15-12(19)10-11(14)17-18(16-10)7(2)23-24(20,21)22;2*1-7-3-4-10(9(13)5-7)15-12(18)11-6-14-17(16-11)8(2)22-23(19,20)21;1-6-2-3-8(7(12)4-6)14-11(18)9-10(13)16-17(15-9)5-22-23(19,20)21;2*1-7-2-3-9(8(12)4-7)14-11(17)10-5-13-16(15-10)6-21-22(18,19)20/h3-5,7H,1-2H3,(H,15,19)(H2,20,21,22);2*3-6,8H,1-2H3,(H,15,18)(H2,19,20,21);2-4H,5H2,1H3,(H,14,18)(H2,19,20,21);2*2-5H,6H2,1H3,(H,14,17)(H2,18,19,20)
InChIKeySQCIARNLKOHELR-UHFFFAOYSA-N
XLogP11.32
TPSA759.42 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002158.06
LogP ≤ 511.32
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)?
The IUPAC name of 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate) (CID 163971162) is 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate).
What is the SMILES notation for 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)?
The canonical SMILES for 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate) is Cc1ccc(NC(=O)c2cnn(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cnn(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2F)c(Cl)c1.
What is the InChIKey of 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)?
The InChIKey is SQCIARNLKOHELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN4O5P.2C12H14ClN4O5P.C11H11ClFN4O5P.2C11H12ClN4O5P/c1-6-3-4-9(8(13)5-6)15-12(19)10-11(14)17-18(16-10)7(2)23-24(20,21)22;2*1-7-3-4-10(9(13)5-7)15-12(18)11-6-14-17(16-11)8(2)22-23(19,20)21;1-6-2-3-8(7(12)4-6)14-11(18)9-10(13)16-17(15-9)5-22-23(19,20)21;2*1-7-2-3-9(8(12)4-7)14-11(17)10-5-13-16(15-10)6-21-22(18,19)20/h3-5,7H,1-2H3,(H,15,19)(H2,20,21,22);2*3-6,8H,1-2H3,(H,15,18)(H2,19,20,21);2-4H,5H2,1H3,(H,14,18)(H2,19,20,21);2*2-5H,6H2,1H3,(H,14,17)(H2,18,19,20).
What are the key properties of 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate)?
1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate) has a molecular weight of 2158.06 g/mol, XLogP of 11.32, 30 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethyl dihydrogen phosphate;[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate;bis(1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate);bis([4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate) is sourced from PubChem (CID 163971162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).