[5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate

C18H15ClFN5O3 — CID 155591147

IUPAC[5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(-n2cc(C(=O)Nc3cc(Cl)ccc3C)nn2)ccc1F
InChIInChI=1S/C18H15ClFN5O3/c1-10-3-4-11(19)7-14(10)22-17(26)15-9-25(24-23-15)12-5-6-13(20)16(8-12)28-18(27)21-2/h3-9H,1-2H3,(H,21,27)(H,22,26)
InChIKeyJBLHQEKUJPUAFJ-UHFFFAOYSA-N
MW403.80 g/mol
LogP3.34
Rot. Bonds4

About [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate

[5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate (PubChem CID 155591147) has the molecular formula C18H15ClFN5O3 and a molecular weight of 403.80 g/mol. Its IUPAC name is [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate.

Molecular Properties

Compound Name[5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate
PubChem CID155591147
Molecular FormulaC18H15ClFN5O3
Molecular Weight403.80 g/mol
Exact Mass403.08
IUPAC Name[5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(-n2cc(C(=O)Nc3cc(Cl)ccc3C)nn2)ccc1F
InChIInChI=1S/C18H15ClFN5O3/c1-10-3-4-11(19)7-14(10)22-17(26)15-9-25(24-23-15)12-5-6-13(20)16(8-12)28-18(27)21-2/h3-9H,1-2H3,(H,21,27)(H,22,26)
InChIKeyJBLHQEKUJPUAFJ-UHFFFAOYSA-N
XLogP3.34
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-1-(3-hydroxy-4-methylphenyl)triazole-4-carboxamide
CID 155591167
N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38955384
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38951839
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
N-(2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38953471
N-(4,5-dimethoxy-2-methylphenyl)-1-phenyltriazole-4-carboxamide
CID 46686504
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 119041119
N-cyclohexyl-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332665
N-(2-fluorophenyl)-1-(3-methoxyphenyl)triazole-4-carboxamide
CID 154801343
N-[2-(dimethylamino)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332712
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1-phenyltriazole-4-carboxamide
CID 46686156

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate?
The IUPAC name of [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate (CID 155591147) is [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate.
What is the SMILES notation for [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate?
The canonical SMILES for [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate is CNC(=O)Oc1cc(-n2cc(C(=O)Nc3cc(Cl)ccc3C)nn2)ccc1F.
What is the InChIKey of [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate?
The InChIKey is JBLHQEKUJPUAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O3/c1-10-3-4-11(19)7-14(10)22-17(26)15-9-25(24-23-15)12-5-6-13(20)16(8-12)28-18(27)21-2/h3-9H,1-2H3,(H,21,27)(H,22,26).
What are the key properties of [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate?
[5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate has a molecular weight of 403.80 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]-2-fluorophenyl] N-methylcarbamate is sourced from PubChem (CID 155591147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).