1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide

C15H18ClFN4O2 — CID 111697965

IUPAC1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CC(C)(C)O)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C15H18ClFN4O2/c1-9-13(14(22)20(4)8-15(2,3)23)18-19-21(9)12-6-5-10(16)7-11(12)17/h5-7,23H,8H2,1-4H3
InChIKeyZUTRCBAQICXNPD-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide

1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide (PubChem CID 111697965) has the molecular formula C15H18ClFN4O2 and a molecular weight of 340.79 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide
PubChem CID111697965
Molecular FormulaC15H18ClFN4O2
Molecular Weight340.79 g/mol
Exact Mass340.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CC(C)(C)O)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C15H18ClFN4O2/c1-9-13(14(22)20(4)8-15(2,3)23)18-19-21(9)12-6-5-10(16)7-11(12)17/h5-7,23H,8H2,1-4H3
InChIKeyZUTRCBAQICXNPD-UHFFFAOYSA-N
XLogP2.21
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
CID 126773597
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
CID 119656440
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79290471
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
CID 71999476
5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carboxylic acid
CID 43142111
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 71998737
1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide
CID 99695383
1-(3-chlorophenyl)-N-(2-hydroxyethyl)-N,5-dimethyltriazole-4-carboxamide
CID 110900004
1-(3-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 111698157
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 99696829
1-(2-fluorophenyl)-N-methoxy-N,5-dimethyltriazole-4-carboxamide
CID 134518690
1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide (CID 111697965) is 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)N(C)CC(C)(C)O)nnn1-c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is ZUTRCBAQICXNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2/c1-9-13(14(22)20(4)8-15(2,3)23)18-19-21(9)12-6-5-10(16)7-11(12)17/h5-7,23H,8H2,1-4H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide?
1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 340.79 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 111697965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).