1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide

C15H13ClFN5O2 — CID 75445447

IUPAC1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)CCOCC1
InChIInChI=1S/C15H13ClFN5O2/c16-10-2-1-3-12(13(10)17)22-8-11(20-21-22)14(23)19-15(9-18)4-6-24-7-5-15/h1-3,8H,4-7H2,(H,19,23)
InChIKeyHVPKSCFLMSPWSW-UHFFFAOYSA-N
MW349.75 g/mol
LogP1.86
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide

1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide (PubChem CID 75445447) has the molecular formula C15H13ClFN5O2 and a molecular weight of 349.75 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide
PubChem CID75445447
Molecular FormulaC15H13ClFN5O2
Molecular Weight349.75 g/mol
Exact Mass349.07
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)CCOCC1
InChIInChI=1S/C15H13ClFN5O2/c16-10-2-1-3-12(13(10)17)22-8-11(20-21-22)14(23)19-15(9-18)4-6-24-7-5-15/h1-3,8H,4-7H2,(H,19,23)
InChIKeyHVPKSCFLMSPWSW-UHFFFAOYSA-N
XLogP1.86
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide (CID 75445447) is 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide is N#CC1(NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)CCOCC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide?
The InChIKey is HVPKSCFLMSPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O2/c16-10-2-1-3-12(13(10)17)22-8-11(20-21-22)14(23)19-15(9-18)4-6-24-7-5-15/h1-3,8H,4-7H2,(H,19,23).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide?
1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide has a molecular weight of 349.75 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide is sourced from PubChem (CID 75445447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).