[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate

C11H11ClFN4O5P — CID 159197037

IUPAC[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2F)c(Cl)c1
InChIInChI=1S/C11H11ClFN4O5P/c1-6-2-3-8(7(12)4-6)14-11(18)9-10(13)16-17(15-9)5-22-23(19,20)21/h2-4H,5H2,1H3,(H,14,18)(H2,19,20,21)
InChIKeyYSSGGVPKIVQDLH-UHFFFAOYSA-N
MW364.66 g/mol
LogP1.70
Rot. Bonds5

About [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate

[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate (PubChem CID 159197037) has the molecular formula C11H11ClFN4O5P and a molecular weight of 364.66 g/mol. Its IUPAC name is [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate
PubChem CID159197037
Molecular FormulaC11H11ClFN4O5P
Molecular Weight364.66 g/mol
Exact Mass364.01
IUPAC Name[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2F)c(Cl)c1
InChIInChI=1S/C11H11ClFN4O5P/c1-6-2-3-8(7(12)4-6)14-11(18)9-10(13)16-17(15-9)5-22-23(19,20)21/h2-4H,5H2,1H3,(H,14,18)(H2,19,20,21)
InChIKeyYSSGGVPKIVQDLH-UHFFFAOYSA-N
XLogP1.70
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.66
LogP ≤ 51.70
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

[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid
CID 160904980
[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid
CID 170083159
1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate
CID 161268046
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
N-(2-chloro-4-methylphenyl)-2,3-difluorobenzamide
CID 62650999
3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866788
[4-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
CID 154650017
N-(2-chloro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)benzamide
CID 23541012
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
4-amino-N-(2-chloro-4-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687766

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate (CID 159197037) is [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate is Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2F)c(Cl)c1.
What is the InChIKey of [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate?
The InChIKey is YSSGGVPKIVQDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN4O5P/c1-6-2-3-8(7(12)4-6)14-11(18)9-10(13)16-17(15-9)5-22-23(19,20)21/h2-4H,5H2,1H3,(H,14,18)(H2,19,20,21).
What are the key properties of [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate?
[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate has a molecular weight of 364.66 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 159197037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).