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

C46H48Br2Cl6N16O20P4 — CID 161268043

IUPAC1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Cl)c(Cl)c1
InChIInChI=1S/C12H13BrClN4O5P.C12H13Cl2N4O5P.C11H11BrClN4O5P.C11H11Cl2N4O5P/c1-6-3-4-9(8(14)5-6)15-12(19)10-11(13)17-18(16-10)7(2)23-24(20,21)22;1-6-3-4-9(8(13)5-6)15-12(19)10-11(14)17-18(16-10)7(2)23-24(20,21)22;1-6-2-3-8(7(13)4-6)14-11(18)9-10(12)16-17(15-9)5-22-23(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/h2*3-5,7H,1-2H3,(H,15,19)(H2,20,21,22);2*2-4H,5H2,1H3,(H,14,18)(H2,19,20,21)
InChIKeyVDLFTDSFNSTIDS-UHFFFAOYSA-N
MW1641.40 g/mol
LogP10.19
Rot. Bonds20

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

1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate (PubChem CID 161268043) has the molecular formula C46H48Br2Cl6N16O20P4 and a molecular weight of 1641.40 g/mol. Its IUPAC name is 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
PubChem CID161268043
Molecular FormulaC46H48Br2Cl6N16O20P4
Molecular Weight1641.40 g/mol
Exact Mass1635.87
IUPAC Name1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Cl)c(Cl)c1
InChIInChI=1S/C12H13BrClN4O5P.C12H13Cl2N4O5P.C11H11BrClN4O5P.C11H11Cl2N4O5P/c1-6-3-4-9(8(14)5-6)15-12(19)10-11(13)17-18(16-10)7(2)23-24(20,21)22;1-6-3-4-9(8(13)5-6)15-12(19)10-11(14)17-18(16-10)7(2)23-24(20,21)22;1-6-2-3-8(7(13)4-6)14-11(18)9-10(12)16-17(15-9)5-22-23(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/h2*3-5,7H,1-2H3,(H,15,19)(H2,20,21,22);2*2-4H,5H2,1H3,(H,14,18)(H2,19,20,21)
InChIKeyVDLFTDSFNSTIDS-UHFFFAOYSA-N
XLogP10.19
TPSA506.28 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.40
LogP ≤ 510.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(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-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate?
The IUPAC name of 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate (CID 161268043) is 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate is Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Cl)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Cl)c(Cl)c1.
What is the InChIKey of 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate?
The InChIKey is VDLFTDSFNSTIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN4O5P.C12H13Cl2N4O5P.C11H11BrClN4O5P.C11H11Cl2N4O5P/c1-6-3-4-9(8(14)5-6)15-12(19)10-11(13)17-18(16-10)7(2)23-24(20,21)22;1-6-3-4-9(8(13)5-6)15-12(19)10-11(14)17-18(16-10)7(2)23-24(20,21)22;1-6-2-3-8(7(13)4-6)14-11(18)9-10(12)16-17(15-9)5-22-23(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/h2*3-5,7H,1-2H3,(H,15,19)(H2,20,21,22);2*2-4H,5H2,1H3,(H,14,18)(H2,19,20,21).
What are the key properties of 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate?
1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate has a molecular weight of 1641.40 g/mol, XLogP of 10.19, 20 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 161268043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).