1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide

C15H16ClFN4O2 — CID 84584648

IUPAC1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCOC2)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C15H16ClFN4O2/c1-9-14(15(22)18-11-3-2-6-23-8-11)19-20-21(9)13-5-4-10(16)7-12(13)17/h4-5,7,11H,2-3,6,8H2,1H3,(H,18,22)
InChIKeyPVFIOAJOYTUKSC-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.28
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide

1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide (PubChem CID 84584648) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide
PubChem CID84584648
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCOC2)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C15H16ClFN4O2/c1-9-14(15(22)18-11-3-2-6-23-8-11)19-20-21(9)13-5-4-10(16)7-12(13)17/h4-5,7,11H,2-3,6,8H2,1H3,(H,18,22)
InChIKeyPVFIOAJOYTUKSC-UHFFFAOYSA-N
XLogP2.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide (CID 84584648) is 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide is Cc1c(C(=O)NC2CCCOC2)nnn1-c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide?
The InChIKey is PVFIOAJOYTUKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-9-14(15(22)18-11-3-2-6-23-8-11)19-20-21(9)13-5-4-10(16)7-12(13)17/h4-5,7,11H,2-3,6,8H2,1H3,(H,18,22).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide?
1-(4-chloro-2-fluorophenyl)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide has a molecular weight of 338.77 g/mol, XLogP of 2.28, 3 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)-5-methyl-N-(oxan-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 84584648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).