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

C12H13Cl2N4O5P — CID 161268046

IUPAC1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N4O5P/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/h3-5,7H,1-2H3,(H,15,19)(H2,20,21,22)
InChIKeyMZNDJXQNEYIYRE-UHFFFAOYSA-N
MW395.14 g/mol
LogP2.77
Rot. Bonds5

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

1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate (PubChem CID 161268046) has the molecular formula C12H13Cl2N4O5P and a molecular weight of 395.14 g/mol. Its IUPAC name is 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate
PubChem CID161268046
Molecular FormulaC12H13Cl2N4O5P
Molecular Weight395.14 g/mol
Exact Mass394.00
IUPAC Name1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N4O5P/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/h3-5,7H,1-2H3,(H,15,19)(H2,20,21,22)
InChIKeyMZNDJXQNEYIYRE-UHFFFAOYSA-N
XLogP2.77
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-dichloro-5-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154649992
[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid
CID 160904980
[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate
CID 159197037
[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid
CID 170083159
bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)
CID 158914628
3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866788
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797
4-amino-N-(2-chloro-4-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687766
N-(2-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 2557643
N-(2-chloro-4-methylphenyl)-2,5-dimethylbenzamide
CID 2549224
1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154649883
(2R)-2-amino-N-(2-chloro-4-methylphenyl)propanamide;hydrochloride
CID 119262651

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate?
The IUPAC name of 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate (CID 161268046) is 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate is Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Cl)c(Cl)c1.
What is the InChIKey of 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate?
The InChIKey is MZNDJXQNEYIYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N4O5P/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/h3-5,7H,1-2H3,(H,15,19)(H2,20,21,22).
What are the key properties of 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate?
1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate has a molecular weight of 395.14 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 161268046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).