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

C14H13ClFN5O2 — CID 84596470

IUPAC1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide
SMILESCOCC(C)(C#N)NC(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H13ClFN5O2/c1-14(7-17,8-23-2)18-13(22)10-6-21(20-19-10)11-5-3-4-9(15)12(11)16/h3-6H,8H2,1-2H3,(H,18,22)
InChIKeyZSVWIYVOKHVOIF-UHFFFAOYSA-N
MW337.74 g/mol
LogP1.72
Rot. Bonds5

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

1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide (PubChem CID 84596470) has the molecular formula C14H13ClFN5O2 and a molecular weight of 337.74 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide
PubChem CID84596470
Molecular FormulaC14H13ClFN5O2
Molecular Weight337.74 g/mol
Exact Mass337.07
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide
SMILESCOCC(C)(C#N)NC(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H13ClFN5O2/c1-14(7-17,8-23-2)18-13(22)10-6-21(20-19-10)11-5-3-4-9(15)12(11)16/h3-6H,8H2,1-2H3,(H,18,22)
InChIKeyZSVWIYVOKHVOIF-UHFFFAOYSA-N
XLogP1.72
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 51.72
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-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide (CID 84596470) is 1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide is COCC(C)(C#N)NC(=O)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide?
The InChIKey is ZSVWIYVOKHVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O2/c1-14(7-17,8-23-2)18-13(22)10-6-21(20-19-10)11-5-3-4-9(15)12(11)16/h3-6H,8H2,1-2H3,(H,18,22).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide?
1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide has a molecular weight of 337.74 g/mol, XLogP of 1.72, 5 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-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 84596470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).