1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide

C15H13ClFN5O2 — CID 75472143

IUPAC1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide
SMILESCc1noc(C)c1N(C)C(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C15H13ClFN5O2/c1-8-14(9(2)24-19-8)21(3)15(23)11-7-22(20-18-11)12-6-4-5-10(16)13(12)17/h4-7H,1-3H3
InChIKeyDNMXHDQYEABROD-UHFFFAOYSA-N
MW349.75 g/mol
LogP2.94
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide

1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide (PubChem CID 75472143) has the molecular formula C15H13ClFN5O2 and a molecular weight of 349.75 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide
PubChem CID75472143
Molecular FormulaC15H13ClFN5O2
Molecular Weight349.75 g/mol
Exact Mass349.07
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide
SMILESCc1noc(C)c1N(C)C(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C15H13ClFN5O2/c1-8-14(9(2)24-19-8)21(3)15(23)11-7-22(20-18-11)12-6-4-5-10(16)13(12)17/h4-7H,1-3H3
InChIKeyDNMXHDQYEABROD-UHFFFAOYSA-N
XLogP2.94
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorobenzyl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 42359967
1-(3-chlorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32449960
[1-(4-Fluorophenyl)triazol-4-yl]-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53569646
1-(3-chloro-4-fluorophenyl)-5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
CID 56784122
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
CID 71999476
1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine
CID 75502249
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine
CID 75502250
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 75502391
[1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 95289431
[1-(4-fluorophenyl)triazol-4-yl]-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 95289432
[1-(4-Fluoro-2-methylphenyl)triazol-4-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 126767836
[3-(2-Chlorophenyl)triazol-4-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 47084327

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide (CID 75472143) is 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide is Cc1noc(C)c1N(C)C(=O)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide?
The InChIKey is DNMXHDQYEABROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O2/c1-8-14(9(2)24-19-8)21(3)15(23)11-7-22(20-18-11)12-6-4-5-10(16)13(12)17/h4-7H,1-3H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide?
1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide has a molecular weight of 349.75 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 75472143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).